ChemFOnt: Showing chemical card for 2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid (CFc000139455)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:05 UTC

Chemfont ID

CFc000139455

Molecule Identification

Common Name

2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid

Definition

3,4-Dimethoxymandelic acid belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review a significant number of articles have been published on 3,4-Dimethoxymandelic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dimethoxymandelate	Generator

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.201

Monoisotopic Molecular Weight

212.068473486

IUPAC Name

2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid

Traditional Name

(3,4-dimethoxyphenyl)(hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H12O5/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)

InChI Key

VEILRJBAXVVWRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Alpha-hydroxy acid
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Aromatic alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.33 g/L	ALOGPS
logP	0.62	ALOGPS
logP	0.58	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.63 m³·mol⁻¹	ChemAxon
Polarizability	20.48 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

HMDB0159047

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00052666

Chemspider ID

15007292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13854850

PDB ID

Not Available

ChEBI ID

183277

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid (CFc000139455)

MOL for CFc000139455 (2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid)

3D MOL for CFc000139455 (2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid)

3D SDF for CFc000139455 (2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid)

3D-SDF for CFc000139455 (2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid)

PDB for CFc000139455 (2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid)

3D PDB for CFc000139455 (2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid)

SMILES for CFc000139455 (2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid)

INCHI for CFc000139455 (2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid)

Structure for CFc000139455 (2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid)

3D Structure for CFc000139455 (2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid)