ChemFOnt: Showing chemical card for 3-methyl-2-phenylbut-3-enoic acid (CFc000144016)

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

CFc000144016

Molecule Identification

Common Name

3-methyl-2-phenylbut-3-enoic acid

Definition

alpha-Isopropenylbenzeneacetic acid, also known as α-isopropenylbenzeneacetate, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on alpha-Isopropenylbenzeneacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Isopropenylbenzeneacetate	Generator
a-Isopropenylbenzeneacetic acid	Generator
alpha-Isopropenylbenzeneacetate	Generator
Α-isopropenylbenzeneacetate	Generator
Α-isopropenylbenzeneacetic acid	Generator

Chemical Formula

C₁₁H₁₂O₂

Average Molecular Weight

176.215

Monoisotopic Molecular Weight

176.083729626

IUPAC Name

3-methyl-2-phenylbut-3-enoic acid

Traditional Name

3-methyl-2-phenylbut-3-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H12O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-7,10H,1H2,2H3,(H,12,13)

InChI Key

IYNRVJYCFLXHJL-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
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	1.34 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.54	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.59	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	50.87 m³·mol⁻¹	ChemAxon
Polarizability	18.63 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

HMDB0163608

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27021376

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12702423

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-methyl-2-phenylbut-3-enoic acid (CFc000144016)

MOL for CFc000144016 (3-methyl-2-phenylbut-3-enoic acid)

3D MOL for CFc000144016 (3-methyl-2-phenylbut-3-enoic acid)

3D SDF for CFc000144016 (3-methyl-2-phenylbut-3-enoic acid)

3D-SDF for CFc000144016 (3-methyl-2-phenylbut-3-enoic acid)

PDB for CFc000144016 (3-methyl-2-phenylbut-3-enoic acid)

3D PDB for CFc000144016 (3-methyl-2-phenylbut-3-enoic acid)

SMILES for CFc000144016 (3-methyl-2-phenylbut-3-enoic acid)

INCHI for CFc000144016 (3-methyl-2-phenylbut-3-enoic acid)

Structure for CFc000144016 (3-methyl-2-phenylbut-3-enoic acid)

3D Structure for CFc000144016 (3-methyl-2-phenylbut-3-enoic acid)