ChemFOnt: Showing chemical card for 2-Methoxy-5-prop-1-enylphenol (CFc000281264)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:28 UTC

Chemfont ID

CFc000281264

Molecule Identification

Common Name

2-Methoxy-5-prop-1-enylphenol

Definition

2-methoxy-5-prop-1-enylphenol is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-methoxy-5-prop-1-enylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-methoxy-5-prop-1-enylphenol can be found in sesame, which makes 2-methoxy-5-prop-1-enylphenol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Weight

164.2011

Monoisotopic Molecular Weight

164.083729628

IUPAC Name

2-methoxy-5-(prop-1-en-1-yl)phenol

Traditional Name

2-methoxy-5-(prop-1-en-1-yl)phenol

CAS Registry Number

104-46-1

SMILES

COC1=C(O)C=C(C=CC)C=C1

InChI Identifier

InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3

InChI Key

LHJZSWVADJCBNI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301748)

Food

Herb and spice

Oilseed crop

Sesame (FooDB: FOOD00170)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.48 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.64	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.86 m³·mol⁻¹	ChemAxon
Polarizability	18.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0301748

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000338

KNApSAcK ID

Not Available

Chemspider ID

518417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

596370

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methoxy-5-prop-1-enylphenol (CFc000281264)

MOL for CFc000281264 (2-Methoxy-5-prop-1-enylphenol)

3D MOL for CFc000281264 (2-Methoxy-5-prop-1-enylphenol)

3D SDF for CFc000281264 (2-Methoxy-5-prop-1-enylphenol)

3D-SDF for CFc000281264 (2-Methoxy-5-prop-1-enylphenol)

PDB for CFc000281264 (2-Methoxy-5-prop-1-enylphenol)

3D PDB for CFc000281264 (2-Methoxy-5-prop-1-enylphenol)

SMILES for CFc000281264 (2-Methoxy-5-prop-1-enylphenol)

INCHI for CFc000281264 (2-Methoxy-5-prop-1-enylphenol)

Structure for CFc000281264 (2-Methoxy-5-prop-1-enylphenol)

3D Structure for CFc000281264 (2-Methoxy-5-prop-1-enylphenol)