ChemFOnt: Showing chemical card for 2-(4-hydroxyphenyl)-3-methylbutanoic acid (CFc000144019)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:21:53 UTC

Chemfont ID

CFc000144019

Molecule Identification

Common Name

2-(4-hydroxyphenyl)-3-methylbutanoic acid

Definition

2-(4-hydroxyphenyl)-3-methylbutanoic acid belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 2-(4-hydroxyphenyl)-3-methylbutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Hydroxyphenyl)-3-methylbutanoate	Generator
2-(4-Hydroxyphenyl)-3-methylbutyrate	Generator

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.23

Monoisotopic Molecular Weight

194.094294311

IUPAC Name

2-(4-hydroxyphenyl)-3-methylbutanoic acid

Traditional Name

2-(4-hydroxyphenyl)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)

InChI Key

GDBITPXOESTAML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:39359 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.06 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.58	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.07 m³·mol⁻¹	ChemAxon
Polarizability	20.38 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

HMDB0163611

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

100571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

112192

PDB ID

Not Available

ChEBI ID

39359

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-hydroxyphenyl)-3-methylbutanoic acid (CFc000144019)

MOL for CFc000144019 (2-(4-hydroxyphenyl)-3-methylbutanoic acid)

3D MOL for CFc000144019 (2-(4-hydroxyphenyl)-3-methylbutanoic acid)

3D SDF for CFc000144019 (2-(4-hydroxyphenyl)-3-methylbutanoic acid)

3D-SDF for CFc000144019 (2-(4-hydroxyphenyl)-3-methylbutanoic acid)

PDB for CFc000144019 (2-(4-hydroxyphenyl)-3-methylbutanoic acid)

3D PDB for CFc000144019 (2-(4-hydroxyphenyl)-3-methylbutanoic acid)

SMILES for CFc000144019 (2-(4-hydroxyphenyl)-3-methylbutanoic acid)

INCHI for CFc000144019 (2-(4-hydroxyphenyl)-3-methylbutanoic acid)

Structure for CFc000144019 (2-(4-hydroxyphenyl)-3-methylbutanoic acid)

3D Structure for CFc000144019 (2-(4-hydroxyphenyl)-3-methylbutanoic acid)