ChemFOnt: Showing chemical card for 5-Ethenyl-2-methoxyphenol (CFc000283281)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:24 UTC

Chemfont ID

CFc000283281

Molecule Identification

Common Name

5-Ethenyl-2-methoxyphenol

Definition

5-ethenyl-2-methoxyphenol 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. 5-ethenyl-2-methoxyphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-ethenyl-2-methoxyphenol can be found in bilberry and highbush blueberry, which makes 5-ethenyl-2-methoxyphenol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₀O₂

Average Molecular Weight

150.1745

Monoisotopic Molecular Weight

150.068079564

IUPAC Name

5-ethenyl-2-methoxyphenol

Traditional Name

5-ethenyl-2-methoxyphenol

CAS Registry Number

621-58-9

SMILES

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

InChI Identifier

InChI=1S/C9H10O2/c1-3-7-4-5-9(11-2)8(10)6-7/h3-6,10H,1H2,2H3

InChI Key

FXEIWOUGVRUQNK-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: HMDB0303765)

Food

Fruit

Berry

Bilberry (FooDB: FOOD00193)
Highbush blueberry (FooDB: FOOD00191)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.49 g/L	ALOGPS
logP	1.84	ALOGPS
logP	2.25	ChemAxon
logS	-1.3	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	44.19 m³·mol⁻¹	ChemAxon
Polarizability	16.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303765

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021247

KNApSAcK ID

Not Available

Chemspider ID

8617276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10441857

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Ethenyl-2-methoxyphenol (CFc000283281)

MOL for CFc000283281 (5-Ethenyl-2-methoxyphenol)

3D MOL for CFc000283281 (5-Ethenyl-2-methoxyphenol)

3D SDF for CFc000283281 (5-Ethenyl-2-methoxyphenol)

3D-SDF for CFc000283281 (5-Ethenyl-2-methoxyphenol)

PDB for CFc000283281 (5-Ethenyl-2-methoxyphenol)

3D PDB for CFc000283281 (5-Ethenyl-2-methoxyphenol)

SMILES for CFc000283281 (5-Ethenyl-2-methoxyphenol)

INCHI for CFc000283281 (5-Ethenyl-2-methoxyphenol)

Structure for CFc000283281 (5-Ethenyl-2-methoxyphenol)

3D Structure for CFc000283281 (5-Ethenyl-2-methoxyphenol)