Test3
Showing entry for Test3
Identification
- PhytoHub ID
- PHUB002108
- Name
- Test3
- Systematic Name
- test_system
- Synonyms
- test3
- CAS Number
- Not Available
- Average Mass
- 58.124
- Monoisotopic Mass
- 58.078250322
- Chemical Formula
- C4H10
- IUPAC Name
- 2-methylpropane
- InChI Key
- NNPPMTNAJDCUHE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
- SMILES
CC(C)C
- Structure
Structure for Test3
Calculated Properties
- Solubility (ALOGPS)
- 1.05e+00 g/l
- LogS (ALOGPS)
- -1.74
- LogP (ALOGPS)
- 2.16
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 20.1538
- Polarizability
- 8.184882226986755
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Saturated hydrocarbons
- Super-class
- Hydrocarbons
- Sub-class
- Alkanes
- Direct Parent Name
- Branched alkanes
- Alternative Parent Names
- Not Available
- External Descriptor Annotations
- ["alkane"]
- Substituent Names
- ["Aliphatic acyclic compound", "Branched alkane"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (14.0,1.24);(15.0,6.89);(26.0,2.71);(27.0,25.56);(28.0,3.33);(29.0,5.69);(37.0,2.3);(38.0,4.1);(39.0,22.71);(40.0,3.42);(41.0,41.86);(42.0,34.85);(43.0,99.99);(44.0,3.34);(50.0,1.35);(51.0,1.03);(57.0,3.34);(58.0,3.92);(59.0,0.21) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.405939448);(42.04639902,5.985265327);(43.05422362,27.79986887);(56.06204822,51.20317179);(57.0654799,2.354109175);(57.06987282,6.741854026) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.405939448);(42.04639902,5.985265327);(43.05422362,27.79986887);(56.06204822,51.20317179);(57.0654799,2.354109175);(57.06987282,6.741854026) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.2903022878);(27.0234751,0.0000662136);(43.05477522,0.140709916);(59.08607535,99.56892158) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.1727103844);(27.0234751,0.0090276277);(43.05477522,2.257485388);(59.08607535,97.5607766) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.4142034036);(27.0234751,0.6106960702);(43.05477522,23.5192462);(59.08607535,75.45585432) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.03912516,0.0549704997);(57.07042529,99.9450295) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.03912516,0.319333634);(57.07042529,99.68066637) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.03912516,6.615887454);(57.07042529,93.38411255) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (59.08553,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.05423,35.31);(57.06988,43.09);(59.08553,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,60.65);(43.05423,100.0);(57.06988,32.3) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (57.07097,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (57.07097,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (57.07097,100.0) |
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