ChemFOnt: Showing chemical card for 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid (CFc000041165)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:02 UTC

Chemfont ID

CFc000041165

Molecule Identification

Common Name

3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid

Definition

696

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-methylpropionate	Generator
3-(3,4-Dihydroxyphenyl)-2-methylpropanoate	Generator

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14)

InChI Key

GIIOASILGOFVPI-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
Phenylpropane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060735)

Organ

Kidney (HMDB: HMDB0060735)
Liver (HMDB: HMDB0060735)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060735)

Cellular substructure

Cytoplasm (HMDB: HMDB0060735)

Source

Endogenous

Endogenous (HMDB: HMDB0060735)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.98 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.99	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.5 m³·mol⁻¹	ChemAxon
Polarizability	19.39 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

HMDB0060735

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

21563790

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid (CFc000041165)

MOL for CFc000041165 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

3D MOL for CFc000041165 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

3D SDF for CFc000041165 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

3D-SDF for CFc000041165 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

PDB for CFc000041165 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

3D PDB for CFc000041165 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

SMILES for CFc000041165 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

INCHI for CFc000041165 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

Structure for CFc000041165 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)

3D Structure for CFc000041165 (3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid)