ChemFOnt: Showing chemical card for 2-(4-hydroxyphenyl)butanoic acid (CFc000127795)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:55:51 UTC

Chemfont ID

CFc000127795

Molecule Identification

Common Name

2-(4-hydroxyphenyl)butanoic acid

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Hydroxyphenyl)butanoate	Generator

Chemical Formula

C₁₀H₁₂O₃

Average Molecular Weight

180.203

Monoisotopic Molecular Weight

180.078644246

IUPAC Name

2-(4-hydroxyphenyl)butanoic acid

Traditional Name

2-(4-hydroxyphenyl)butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H12O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9,11H,2H2,1H3,(H,12,13)

InChI Key

GEQWCUVIQMRCAZ-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

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147386)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.67 g/L	ALOGPS
logP	1.89	ALOGPS
logP	2.29	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.18	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	48.52 m³·mol⁻¹	ChemAxon
Polarizability	18.45 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

HMDB0147386

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

34656

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-hydroxyphenyl)butanoic acid (CFc000127795)

MOL for CFc000127795 (2-(4-hydroxyphenyl)butanoic acid)

3D MOL for CFc000127795 (2-(4-hydroxyphenyl)butanoic acid)

3D SDF for CFc000127795 (2-(4-hydroxyphenyl)butanoic acid)

3D-SDF for CFc000127795 (2-(4-hydroxyphenyl)butanoic acid)

PDB for CFc000127795 (2-(4-hydroxyphenyl)butanoic acid)

3D PDB for CFc000127795 (2-(4-hydroxyphenyl)butanoic acid)

SMILES for CFc000127795 (2-(4-hydroxyphenyl)butanoic acid)

INCHI for CFc000127795 (2-(4-hydroxyphenyl)butanoic acid)

Structure for CFc000127795 (2-(4-hydroxyphenyl)butanoic acid)

3D Structure for CFc000127795 (2-(4-hydroxyphenyl)butanoic acid)