ChemFOnt: Showing chemical card for 3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid (CFc000126830)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:54:22 UTC

Chemfont ID

CFc000126830

Molecule Identification

Common Name

3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid

Definition

3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on 3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2,4-Dihydroxy-3-methoxyphenyl)-2-methylpropanoate	Generator

Chemical Formula

C₁₁H₁₄O₅

Average Molecular Weight

226.228

Monoisotopic Molecular Weight

226.084123551

IUPAC Name

3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid

Traditional Name

3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CC(C)C(O)=O)=C1O

InChI Identifier

InChI=1S/C11H14O5/c1-6(11(14)15)5-7-3-4-8(12)10(16-2)9(7)13/h3-4,6,12-13H,5H2,1-2H3,(H,14,15)

InChI Key

VXXMARNRGBVHLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Methoxyphenol
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0146421)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.41 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.83	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.97 m³·mol⁻¹	ChemAxon
Polarizability	22.36 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

HMDB0146421

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid (CFc000126830)

MOL for CFc000126830 (3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid)

3D MOL for CFc000126830 (3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid)

3D SDF for CFc000126830 (3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid)

3D-SDF for CFc000126830 (3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid)

PDB for CFc000126830 (3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid)

3D PDB for CFc000126830 (3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid)

SMILES for CFc000126830 (3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid)

INCHI for CFc000126830 (3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid)

Structure for CFc000126830 (3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid)

3D Structure for CFc000126830 (3-(2,4-dihydroxy-3-methoxyphenyl)-2-methylpropanoic acid)