ChemFOnt: Showing chemical card for (E)-methyl ester 3-phenyl-2-propenoic acid (CFc000283421)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:40 UTC

Chemfont ID

CFc000283421

Molecule Identification

Common Name

(E)-methyl ester 3-phenyl-2-propenoic acid

Definition

Flavouring compound [Flavornet]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Phenyl-2-propenoic acid methyl	Kegg
3-Phenyl-2-propenoate methyl	Generator
Methyl cinnamic acid	Generator
Methyl cinnamate, ion(1-)	MeSH
Methyl trans-cinnamate	MeSH
Methyl cinnamate, propenoic-3-(14)C-labeled	MeSH
Methyl cinnamate, cis-isomer	MeSH
Methyl cinnamate, propenoic-3-(14)C-labeled, (e)-isomer	MeSH
Methyl cinnamate, trans-isomer	MeSH
(e)-Methyl ester 3-phenyl-2-propenoate	Generator

Chemical Formula

C₁₀H₁₀O₂

Average Molecular Weight

162.1852

Monoisotopic Molecular Weight

162.068079564

IUPAC Name

methyl (2E)-3-phenylprop-2-enoate

Traditional Name

methyl cinnamate

CAS Registry Number

1754-62-7

SMILES

COC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

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

InChI Key

CCRCUPLGCSFEDV-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

methyl ester (CHEBI:6857 )
alkyl cinnamate (CHEBI:6857 )

Functional Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Exogenous (HMDB: HMDB0303905)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.58	ALOGPS
logP	2.52	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.83 m³·mol⁻¹	ChemAxon
Polarizability	17.61 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

HMDB0303905

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (E)-methyl ester 3-phenyl-2-propenoic acid (CFc000283421)

MOL for CFc000283421 ((E)-methyl ester 3-phenyl-2-propenoic acid)

3D MOL for CFc000283421 ((E)-methyl ester 3-phenyl-2-propenoic acid)

3D SDF for CFc000283421 ((E)-methyl ester 3-phenyl-2-propenoic acid)

3D-SDF for CFc000283421 ((E)-methyl ester 3-phenyl-2-propenoic acid)

PDB for CFc000283421 ((E)-methyl ester 3-phenyl-2-propenoic acid)

3D PDB for CFc000283421 ((E)-methyl ester 3-phenyl-2-propenoic acid)

SMILES for CFc000283421 ((E)-methyl ester 3-phenyl-2-propenoic acid)

INCHI for CFc000283421 ((E)-methyl ester 3-phenyl-2-propenoic acid)

Structure for CFc000283421 ((E)-methyl ester 3-phenyl-2-propenoic acid)

3D Structure for CFc000283421 ((E)-methyl ester 3-phenyl-2-propenoic acid)