Showing chemical card for 3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid (CFc000134762)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:07:17 UTC

Chemfont ID

CFc000134762

Molecule Identification

Common Name

3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid

Definition

3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid 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. Based on a literature review a significant number of articles have been published on 3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

COC1=C(O)C(C=CC(O)=O)=C(O)C=C1

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INCHI for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

InChI=1S/C10H10O5/c1-15-8-4-3-7(11)6(10(8)14)2-5-9(12)13/h2-5,11,14H,1H3,(H,12,13)

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Structure for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

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3D Structure for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

Synonyms

Value	Source
3-(2,6-Dihydroxy-3-methoxyphenyl)prop-2-enoate	Generator

Chemical Formula

C₁₀H₁₀O₅

Average Molecular Weight

210.185

Monoisotopic Molecular Weight

210.052823422

IUPAC Name

3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid

Traditional Name

3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(C=CC(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C10H10O5/c1-15-8-4-3-7(11)6(10(8)14)2-5-9(12)13/h2-5,11,14H,1H3,(H,12,13)

InChI Key

PEVUAIOQKDYESL-UHFFFAOYSA-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

Cinnamic acids
Coumaric acids and derivatives
Methoxyphenols
4-alkoxyphenols
Styrenes
Anisoles
Resorcinols
Phenoxy compounds
Methoxybenzenes
1-hydroxy-2-unsubstituted benzenoids
Alkyl aryl ethers
1-hydroxy-4-unsubstituted benzenoids
Carboxylic acids
Monocarboxylic acids and derivatives
Carbonyl compounds
Hydrocarbon derivatives
Organic oxides

Substituents

Hydroxycinnamic acid
Coumaric acid or derivatives
Cinnamic acid
Methoxyphenol
4-alkoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	1.22 g/L	ALOGPS
logP	1.47	ALOGPS
logP	1.37	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.48 m³·mol⁻¹	ChemAxon
Polarizability	20.06 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

HMDB0154354

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid (CFc000134762)

MOL for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D MOL for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D SDF for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D-SDF for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

PDB for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D PDB for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

SMILES for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

INCHI for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

Structure for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D Structure for CFc000134762 (3-(2,6-dihydroxy-3-methoxyphenyl)prop-2-enoic acid)