2-Methoxy-5-prop-1-enylphenol
precursor
Showing entry for 2-Methoxy-5-prop-1-enylphenol
Identification
- PhytoHub ID
- PHUB000523
- Name
- 2-Methoxy-5-prop-1-enylphenol
- Systematic Name
- Not Available
- Synonyms
- 2-Methoxy-5-prop-1-enylbenzene
- CAS Number
- Not Available
- Average Mass
- 164.204
- Monoisotopic Mass
- 164.083729626
- Chemical Formula
- C10H12O2
- IUPAC Name
- 2-methoxy-5-[(1E)-prop-1-en-1-yl]phenol
- InChI Key
- LHJZSWVADJCBNI-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+
- SMILES
COC1=C(O)C=C(\C=C\C)C=C1
- Structure
Structure for 2-Methoxy-5-prop-1-enylphenol
Calculated Properties
- Solubility (ALOGPS)
- 1.48e+00 g/l
- LogS (ALOGPS)
- -2.04
- LogP (ALOGPS)
- 2.79
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 29.46
- Refractivity
- 49.8619
- Polarizability
- 18.358937569583354
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.888191663183701
- pKa (strongest acidic)
- 9.856368431075763
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,3.244897163);(39.02292522,1.206247962);(49.00727602,1.534628086);(63.02292522,1.096385677);(75.02292522,1.134517356);(77.03857442,1.86781364);(78.04639902,1.336243773);(79.05422362,2.708506447);(118.0413131,1.238716962);(119.0491377,1.692656927);(120.0569623,1.788678524);(121.0647869,3.518859809);(122.0362272,2.197067961);(123.0440518,2.840156892);(124.0518764,2.709948842);(125.059701,1.225220848);(132.0569623,2.121269393);(133.0647869,2.350589559);(134.0726115,3.709597154);(135.0804361,2.441643621);(136.0518764,2.787412653);(136.0882607,2.530323983);(137.059701,4.755102365);(138.0675256,2.889885332);(139.0753502,1.438461224);(148.0518764,6.053097977);(149.059701,11.62015959);(150.0631011,1.195078328);(163.0753502,4.970407079);(164.0831748,17.76277787);(165.0865818,2.033647004) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.3385246489);(33.03403978,0.0451552551);(41.03912516,2.351204931);(43.05477522,0.7304318131);(51.0234751,0.1370449221);(53.03912516,0.259442114);(57.03403978,0.0869774075);(65.03912516,0.1733510732);(67.05477522,0.1586967783);(71.04968984,0.1937318882);(73.0289544,0.0601808325);(91.05477522,0.0658115149);(93.03403978,0.0660186799);(95.04968984,0.0728460166);(105.0704253,0.0347284858);(107.0496898,0.0587336653);(109.0289544,0.0414892405);(109.0653399,0.0413691216);(113.0602545,0.0703705162);(119.0496898,0.1623953663);(121.0653399,0.1472939069);(123.0446045,2.235532668);(123.08099,0.1301003408);(125.0602545,0.8858382369);(133.0653399,1.562852885);(135.08099,1.294601403);(137.0602545,0.1232317699);(139.0759046,1.264537633);(147.08099,0.8537744687);(149.0602545,0.9930650064);(165.0915547,85.36066741) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,1.053847863);(41.03912516,9.648546709);(43.05477522,0.9438631286);(47.04968984,0.507533807);(51.0234751,0.4302275083);(53.03912516,0.4829879224);(57.03403978,0.5597051175);(59.04968984,0.4094142352);(65.03912516,2.460098994);(67.05477522,2.317687059);(69.07042529,1.078333898);(71.04968984,0.3330930036);(73.06533991,0.5013030154);(75.08098997,0.3413012449);(91.05477522,0.9781257121);(93.03403978,0.351936633);(95.04968984,0.423161874);(105.0704253,1.016675859);(113.0602545,0.3010170364);(119.0496898,0.8304583454);(121.0653399,1.420808308);(123.0446045,5.798079579);(123.08099,0.5567068053);(125.0602545,1.584524964);(133.0653399,3.580434767);(135.08099,7.096814247);(137.0602545,0.5064588708);(139.0759046,1.828000405);(147.08099,0.9875951344);(149.0602545,2.358962868);(165.0915547,49.31229508) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.7492500072);(41.03912516,16.64877188);(43.05477522,2.378730969);(51.0234751,14.11802741);(53.03912516,3.248734119);(57.03403978,0.5595857427);(65.03912516,6.601009027);(67.01838972,0.695007615);(67.05477522,1.702945728);(75.0234751,2.928826396);(77.03912516,3.158941498);(81.03403978,1.082394369);(89.03912516,1.178481614);(91.05477522,5.588890036);(93.03403978,5.984485799);(93.07042529,2.058595748);(95.04968984,0.8446618476);(101.0391252,0.9220603764);(105.0704253,1.45373054);(109.0289544,2.768900412);(117.0704253,1.469388029);(119.0496898,2.383776236);(123.0446045,9.434026186);(125.0602545,0.7811292623);(131.0496898,1.024127731);(133.0289544,1.047533736);(133.0653399,1.670653291);(135.08099,1.356156364);(147.08099,1.538189464);(149.0602545,3.681053529);(165.0915547,0.9419350356) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0658802202);(29.00273965,0.0282849844);(31.01838972,0.2924714454);(39.0234751,0.029728172);(41.00273965,0.0788618234);(41.03912516,0.0523791922);(43.01838972,0.0181683568);(55.01838972,0.2707503869);(57.03403978,0.1417206394);(65.03912516,0.0390262779);(67.05477522,0.0204608433);(69.03403978,0.0462143269);(71.01330434,0.0628309205);(89.03912516,0.0207887301);(91.05477522,0.073263875);(93.03403978,0.0181118029);(97.0289544,0.0535536936);(107.0496898,0.0660070328);(111.0446045,0.0226877647);(117.0340398,0.0196037603);(119.0496898,0.038244154);(121.0289544,0.0777315458);(121.0653399,0.143452081);(123.0446045,0.1516601564);(131.0496898,0.4388521903);(133.0653399,0.5004452815);(135.0446045,0.1126767486);(137.0602545,1.257848716);(145.0653399,0.384434284);(147.0446045,1.274912356);(163.0759046,94.19894824) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1720173346);(31.01838972,0.3447349331);(39.0234751,0.1408728523);(41.00273965,0.1674704604);(41.03912516,0.2236875918);(55.01838972,0.1890156796);(65.03912516,0.3423056779);(69.03403978,0.1174020407);(75.0234751,0.2036720436);(89.03912516,1.481346554);(91.01838972,0.1118845756);(91.05477522,1.089857526);(93.03403978,0.1247777648);(103.0547752,0.1109703052);(105.0340398,1.128493776);(107.0133043,0.1340271002);(107.0496898,0.961856996);(111.0446045,0.1447380423);(115.0547752,0.2075734074);(117.0340398,0.9625411122);(119.0496898,0.9993017608);(121.0289544,1.131636333);(121.0653399,1.700028655);(123.0446045,0.2914241022);(131.0496898,2.369762259);(133.0653399,2.82492355);(135.0446045,0.9978495049);(137.0602545,4.002390689);(145.0653399,0.7781155308);(147.0446045,13.07959799);(163.0759046,63.46572385) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,2.091975167);(41.00273965,5.216634078);(41.03912516,1.278410681);(55.01838972,3.379623669);(63.0234751,0.8849201612);(65.03912516,2.289466471);(71.01330434,1.316293981);(73.00782503,0.8866561529);(75.0234751,3.4274716);(89.03912516,4.607731589);(91.01838972,3.334871906);(91.05477522,6.360294086);(93.03403978,1.112848223);(101.0027397,0.8882954518);(103.0547752,2.236360009);(105.0340398,4.548997017);(107.0133043,3.441005397);(107.0496898,1.873033233);(115.0547752,1.844053091);(117.0340398,7.953981847);(119.0496898,1.797328194);(121.0289544,2.033103459);(121.0653399,1.543284978);(129.0340398,2.987180882);(131.0133043,3.212423333);(131.0496898,3.702580578);(133.0653399,5.75298133);(137.0602545,0.845225743);(145.0653399,0.8308570876);(147.0446045,16.0781613);(163.0759046,2.243949313) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available