ChemFOnt: Showing chemical card for 3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid (CFc000234934)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:12 UTC

Chemfont ID

CFc000234934

Molecule Identification

Common Name

3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid

Definition

3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review a significant number of articles have been published on 3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate	Generator

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.202

Monoisotopic Molecular Weight

196.073558866

IUPAC Name

3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid

Traditional Name

3-(5-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1CC(C=CC(O)=O)C=CC1=O

InChI Identifier

InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-5,7,9H,6H2,1H3,(H,12,13)

InChI Key

JYEFAZDBHWGXHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.47 g/L	ALOGPS
logP	0.99	ALOGPS
logP	1.11	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.09 m³·mol⁻¹	ChemAxon
Polarizability	19.77 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

HMDB0255409

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

53980891

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid (CFc000234934)

MOL for CFc000234934 (3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid)

3D MOL for CFc000234934 (3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid)

3D SDF for CFc000234934 (3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid)

3D-SDF for CFc000234934 (3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid)

PDB for CFc000234934 (3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid)

3D PDB for CFc000234934 (3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid)

SMILES for CFc000234934 (3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid)

INCHI for CFc000234934 (3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid)

Structure for CFc000234934 (3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid)

3D Structure for CFc000234934 (3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid)