ChemFOnt: Showing chemical card for 3-Chloro-2-methylmaleylacetate (CFc000040809)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:29 UTC

Chemfont ID

CFc000040809

Molecule Identification

Common Name

3-Chloro-2-methylmaleylacetate

Definition

This compound belongs to the family of Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Chloro-2-methylmaleylacetic acid	Generator
(2E)-3-Chloro-2-methyl-4-oxohex-2-enedioate	Generator

Chemical Formula

C₇H₇ClO₅

Average Molecular Weight

206.58

Monoisotopic Molecular Weight

205.998201041

IUPAC Name

(2E)-3-chloro-2-methyl-4-oxohex-2-enedioic acid

Traditional Name

(2E)-3-chloro-2-methyl-4-oxohex-2-enedioic acid

CAS Registry Number

Not Available

SMILES

C\C(C(O)=O)=C(/Cl)C(=O)CC(O)=O

InChI Identifier

InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/b6-3+

InChI Key

YXWGPDFKFBYCFE-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Beta-keto acid
Branched fatty acid
Halogenated fatty acid
Methyl-branched fatty acid
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Dicarboxylic acid or derivatives
Unsaturated fatty acid
1,3-dicarbonyl compound
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Alpha-haloketone
Vinylogous halide
Alpha-chloroketone
Alpha,beta-unsaturated ketone
Enone
Ketone
Chloroalkene
Vinyl halide
Vinyl chloride
Haloalkene
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organohalogen compound
Carbonyl group
Organochloride
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

halo fatty acid (CHEBI:81661 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060369)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.31 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.97	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.49	ChemAxon
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	43.65 m³·mol⁻¹	ChemAxon
Polarizability	16.89 Å³	ChemAxon
Number of Rings	0	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

HMDB0060369

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

C18310

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543305

PDB ID

Not Available

ChEBI ID

81661

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Chloro-2-methylmaleylacetate (CFc000040809)

MOL for CFc000040809 (3-Chloro-2-methylmaleylacetate)

3D MOL for CFc000040809 (3-Chloro-2-methylmaleylacetate)

3D SDF for CFc000040809 (3-Chloro-2-methylmaleylacetate)

3D-SDF for CFc000040809 (3-Chloro-2-methylmaleylacetate)

PDB for CFc000040809 (3-Chloro-2-methylmaleylacetate)

3D PDB for CFc000040809 (3-Chloro-2-methylmaleylacetate)

SMILES for CFc000040809 (3-Chloro-2-methylmaleylacetate)

INCHI for CFc000040809 (3-Chloro-2-methylmaleylacetate)

Structure for CFc000040809 (3-Chloro-2-methylmaleylacetate)

3D Structure for CFc000040809 (3-Chloro-2-methylmaleylacetate)