ChemFOnt: Showing chemical card for 2-phenylbut-3-enoic acid (CFc000137542)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:12:22 UTC

Chemfont ID

CFc000137542

Molecule Identification

Common Name

2-phenylbut-3-enoic acid

Definition

2-phenylbut-3-enoic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on 2-phenylbut-3-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Phenylbut-3-enoate	Generator
2-Phenyl-3-butenoate	Generator

Chemical Formula

C₁₀H₁₀O₂

Average Molecular Weight

162.188

Monoisotopic Molecular Weight

162.068079562

IUPAC Name

2-phenylbut-3-enoic acid

Traditional Name

2-phenylbut-3-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H10O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7,9H,1H2,(H,11,12)

InChI Key

ZSQWQTABLXAFEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
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

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.46 g/L	ALOGPS
logP	2.39	ALOGPS
logP	2.29	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.59 m³·mol⁻¹	ChemAxon
Polarizability	16.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0157134

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13307987

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13408059

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-phenylbut-3-enoic acid (CFc000137542)

MOL for CFc000137542 (2-phenylbut-3-enoic acid)

3D MOL for CFc000137542 (2-phenylbut-3-enoic acid)

3D SDF for CFc000137542 (2-phenylbut-3-enoic acid)

3D-SDF for CFc000137542 (2-phenylbut-3-enoic acid)

PDB for CFc000137542 (2-phenylbut-3-enoic acid)

3D PDB for CFc000137542 (2-phenylbut-3-enoic acid)

SMILES for CFc000137542 (2-phenylbut-3-enoic acid)

INCHI for CFc000137542 (2-phenylbut-3-enoic acid)

Structure for CFc000137542 (2-phenylbut-3-enoic acid)

3D Structure for CFc000137542 (2-phenylbut-3-enoic acid)