ChemFOnt: Showing chemical card for 2,5-Dihydroxycinnamic acid methyl ester (CFc000042102)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:25 UTC

Chemfont ID

CFc000042102

Molecule Identification

Common Name

2,5-Dihydroxycinnamic acid methyl ester

Definition

2,5-Dihydroxycinnamic acid methyl ester belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 2,5-dihydroxycinnamate	ChEBI
Methyl 3-(2',5'dihydroxyphenyl)acrylate	ChEBI
Methyl grevillate	ChEBI
Methyl 2,5-dihydroxycinnamic acid	Generator
Methyl 3-(2',5'dihydroxyphenyl)acrylic acid	Generator
Methyl grevillic acid	Generator
2,5-Dihydroxycinnamate methyl ester	Generator
2,4-Dihydroxymethylcinnamate	HMDB

Chemical Formula

C₁₀H₁₀O₄

Average Molecular Weight

194.184

Monoisotopic Molecular Weight

194.057908808

IUPAC Name

methyl (2E)-3-(2,5-dihydroxyphenyl)prop-2-enoate

Traditional Name

methyl (2E)-3-(2,5-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C\C1=CC(O)=CC=C1O

InChI Identifier

InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+

InChI Key

BQCNSTFWSKOWMA-GORDUTHDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Coumaric acid or derivatives
Hydroxycinnamic acid
Cinnamic acid ester
Hydroquinone
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cinnamate ester (CHEBI:84089 )
methyl ester (CHEBI:84089 )
hydroquinones (CHEBI:84089 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061686)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.55 g/L	ALOGPS
logP	2.03	ALOGPS
logP	1.91	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.79 m³·mol⁻¹	ChemAxon
Polarizability	19.39 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

HMDB0061686

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5353609

PDB ID

Not Available

ChEBI ID

84089

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-Dihydroxycinnamic acid methyl ester (CFc000042102)

MOL for CFc000042102 (2,5-Dihydroxycinnamic acid methyl ester)

3D MOL for CFc000042102 (2,5-Dihydroxycinnamic acid methyl ester)

3D SDF for CFc000042102 (2,5-Dihydroxycinnamic acid methyl ester)

3D-SDF for CFc000042102 (2,5-Dihydroxycinnamic acid methyl ester)

PDB for CFc000042102 (2,5-Dihydroxycinnamic acid methyl ester)

3D PDB for CFc000042102 (2,5-Dihydroxycinnamic acid methyl ester)

SMILES for CFc000042102 (2,5-Dihydroxycinnamic acid methyl ester)

INCHI for CFc000042102 (2,5-Dihydroxycinnamic acid methyl ester)

Structure for CFc000042102 (2,5-Dihydroxycinnamic acid methyl ester)

3D Structure for CFc000042102 (2,5-Dihydroxycinnamic acid methyl ester)