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
Similar Structures

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 Online Resources

Record IDSourceDescriptionView
JP001244MassBankEI-B Spectrum - -, [M]+*View Spectra
JP001245MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-1900000000-aa6aef47d959a5321d612017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-a94ba6bbc5e1759dc88c2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-263ee84db627dd01bd062017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9300000000-b6d8462cc998a413adf02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-a9e455d7d193de019e002017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-d5bb27d25fdedd435a4a2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000w-5900000000-d6b495b838196abd14342017-06-28View Spectrum

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

Back