Isoeugenol
precursor
Showing entry for Isoeugenol
Identification
- PhytoHub ID
- PHUB000621
- Name
- Isoeugenol
- Systematic Name
- Not Available
- Synonyms
- 4-Propenylguaiacol
- CAS Number
- Not Available
- Average Mass
- 164.204
- Monoisotopic Mass
- 164.083729626
- Chemical Formula
- C10H12O2
- IUPAC Name
- 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol
- InChI Key
- BJIOGJUNALELMI-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
- SMILES
COC1=CC(\C=C\C)=CC=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.36e+00 g/l
- LogS (ALOGPS)
- -2.08
- LogP (ALOGPS)
- 2.79
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 29.46
- Refractivity
- 49.8619
- Polarizability
- 18.297881501529915
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.8937792336789006
- pKa (strongest acidic)
- 10.013922795139589
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 50545
- ChEBI
- 50543
- PubChem
- 853433
- Chemistry Dashboard
- DTXSID50872350
- MetaboLights
- MTBLC50545
- FooDB (Compounds)
- FDB012403
- PeakForestCompound
- 000483
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Miscellaneous phenolic acids
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", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Styrenes"]
- External Descriptor Annotations
- ["isoeugenol"]
- Substituent Names
- ["1-hydroxy-2-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 Online Resources
Record ID | Source | Description | View |
---|---|---|---|
JP001244 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP001245 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP009331 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP009445 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP009741 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
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