ChemFOnt: Showing chemical card for (2E)-2-methyl-3-phenylprop-2-enoic acid (CFc000114003)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:55 UTC

Chemfont ID

CFc000114003

Molecule Identification

Common Name

(2E)-2-methyl-3-phenylprop-2-enoic acid

Definition

(2e)-2-methyl-3-phenylprop-2-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-methyl-3-phenylprop-2-enal. It is generated by Aldehyde oxidase (Q06278) enzyme via an aldehyde-oxidation reaction. This aldehyde-oxidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-METHYLCINNAMate	Generator
a-METHYLCINNAMic acid	Generator
alpha-METHYLCINNAMate	Generator
Α-methylcinnamate	Generator
Α-methylcinnamic acid	Generator
(2E)-2-Methyl-3-phenylprop-2-enoate	Generator

Chemical Formula

C₁₀H₁₀O₂

Average Molecular Weight

162.188

Monoisotopic Molecular Weight

162.068079562

IUPAC Name

(2E)-2-methyl-3-phenylprop-2-enoic acid

Traditional Name

α-methylcinnamic acid

CAS Registry Number

None

SMILES

[H]\C(=C(\C)C(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+

InChI Key

XNCRUNXWPDJHGV-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acids

Direct Parent

Cinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Benzenoid
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

Endogenous (HMDB: HMDB0133594)

Plant

Plant (HMDB: HMDB0133594)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	2.58	ALOGPS
logP	2.53	ChemAxon
logS	-2.6	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	2	ChemAxon
Refractivity	47.42 m³·mol⁻¹	ChemAxon
Polarizability	17.28 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

HMDB0133594

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090635

KNApSAcK ID

Not Available

Chemspider ID

553403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637817

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-2-methyl-3-phenylprop-2-enoic acid (CFc000114003)

MOL for CFc000114003 ((2E)-2-methyl-3-phenylprop-2-enoic acid)

3D MOL for CFc000114003 ((2E)-2-methyl-3-phenylprop-2-enoic acid)

3D SDF for CFc000114003 ((2E)-2-methyl-3-phenylprop-2-enoic acid)

3D-SDF for CFc000114003 ((2E)-2-methyl-3-phenylprop-2-enoic acid)

PDB for CFc000114003 ((2E)-2-methyl-3-phenylprop-2-enoic acid)

3D PDB for CFc000114003 ((2E)-2-methyl-3-phenylprop-2-enoic acid)

SMILES for CFc000114003 ((2E)-2-methyl-3-phenylprop-2-enoic acid)

INCHI for CFc000114003 ((2E)-2-methyl-3-phenylprop-2-enoic acid)

Structure for CFc000114003 ((2E)-2-methyl-3-phenylprop-2-enoic acid)

3D Structure for CFc000114003 ((2E)-2-methyl-3-phenylprop-2-enoic acid)