ChemFOnt: Showing chemical card for (Z)-4-Methoxy-4-oxobut-2-enoic acid (CFc000223178)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:36 UTC

Chemfont ID

CFc000223178

Molecule Identification

Common Name

(Z)-4-Methoxy-4-oxobut-2-enoic acid

Definition

(Z)-4-Methoxy-4-oxobut-2-enoic acid belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on (Z)-4-Methoxy-4-oxobut-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-4-Methoxy-4-oxobut-2-enoate	Generator
4-Methoxy-4-oxobut-2-enoate	HMDB

Chemical Formula

C₅H₆O₄

Average Molecular Weight

130.099

Monoisotopic Molecular Weight

130.026608673

IUPAC Name

4-methoxy-4-oxobut-2-enoic acid

Traditional Name

4-methoxy-4-oxobut-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C=CC(O)=O

InChI Identifier

InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)

InChI Key

NKHAVTQWNUWKEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	40.1 g/L	ALOGPS
logP	0.39	ALOGPS
logP	0.34	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	29.38 m³·mol⁻¹	ChemAxon
Polarizability	11.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0243642

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

55681

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61799

PDB ID

AW9

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-4-Methoxy-4-oxobut-2-enoic acid (CFc000223178)

MOL for CFc000223178 ((Z)-4-Methoxy-4-oxobut-2-enoic acid)

3D MOL for CFc000223178 ((Z)-4-Methoxy-4-oxobut-2-enoic acid)

3D SDF for CFc000223178 ((Z)-4-Methoxy-4-oxobut-2-enoic acid)

3D-SDF for CFc000223178 ((Z)-4-Methoxy-4-oxobut-2-enoic acid)

PDB for CFc000223178 ((Z)-4-Methoxy-4-oxobut-2-enoic acid)

3D PDB for CFc000223178 ((Z)-4-Methoxy-4-oxobut-2-enoic acid)

SMILES for CFc000223178 ((Z)-4-Methoxy-4-oxobut-2-enoic acid)

INCHI for CFc000223178 ((Z)-4-Methoxy-4-oxobut-2-enoic acid)

Structure for CFc000223178 ((Z)-4-Methoxy-4-oxobut-2-enoic acid)

3D Structure for CFc000223178 ((Z)-4-Methoxy-4-oxobut-2-enoic acid)