ChemFOnt: Showing chemical card for 3-Polyprenyl-4-hydroxy-5-methoxybenzoate (CFc000040819)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:29 UTC

Chemfont ID

CFc000040819

Molecule Identification

Common Name

3-Polyprenyl-4-hydroxy-5-methoxybenzoate

Definition

This compound belongs to the family of M-methoxybenzoic Acids and Derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Polyprenyl-4-hydroxy-5-methoxybenzoic acid	Generator

Chemical Formula

C₁₈H₂₄O₄

Average Molecular Weight

304.3808

Monoisotopic Molecular Weight

304.167459256

IUPAC Name

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-5-methoxybenzoic acid

Traditional Name

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-5-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(C\C=C(/C)CCC=C(C)C)=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-14-10-15(18(20)21)11-16(22-4)17(14)19/h6,8,10-11,19H,5,7,9H2,1-4H3,(H,20,21)/b13-8+

InChI Key

HKFHKFTYNQVIHQ-MDWZMJQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
Aromatic monoterpenoid
Hydroxybenzoic acid
Methoxyphenol
Monocyclic monoterpenoid
Monoterpenoid
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060379)

Source

Exogenous

Exogenous (HMDB: HMDB0060379)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0098 g/L	ALOGPS
logP	4.1	ALOGPS
logP	4.56	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.8 m³·mol⁻¹	ChemAxon
Polarizability	34.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060379

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C17559

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173941

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Polyprenyl-4-hydroxy-5-methoxybenzoate (CFc000040819)

MOL for CFc000040819 (3-Polyprenyl-4-hydroxy-5-methoxybenzoate)

3D MOL for CFc000040819 (3-Polyprenyl-4-hydroxy-5-methoxybenzoate)

3D SDF for CFc000040819 (3-Polyprenyl-4-hydroxy-5-methoxybenzoate)

3D-SDF for CFc000040819 (3-Polyprenyl-4-hydroxy-5-methoxybenzoate)

PDB for CFc000040819 (3-Polyprenyl-4-hydroxy-5-methoxybenzoate)

3D PDB for CFc000040819 (3-Polyprenyl-4-hydroxy-5-methoxybenzoate)

SMILES for CFc000040819 (3-Polyprenyl-4-hydroxy-5-methoxybenzoate)

INCHI for CFc000040819 (3-Polyprenyl-4-hydroxy-5-methoxybenzoate)

Structure for CFc000040819 (3-Polyprenyl-4-hydroxy-5-methoxybenzoate)

3D Structure for CFc000040819 (3-Polyprenyl-4-hydroxy-5-methoxybenzoate)