ChemFOnt: Showing chemical card for 2,5-Dichloro-4-oxohex-2-enedioate (CFc000040803)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:28 UTC

Chemfont ID

CFc000040803

Molecule Identification

Common Name

2,5-Dichloro-4-oxohex-2-enedioate

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
2,5-Dichloro-4-oxohex-2-enedioic acid	Generator

Chemical Formula

C₆H₄Cl₂O₅

Average Molecular Weight

226.999

Monoisotopic Molecular Weight

225.943578652

IUPAC Name

(2E)-2,5-dichloro-4-oxohex-2-enedioic acid

Traditional Name

C6H4cl2O5

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/Cl)C(O)=O)C(=O)C(Cl)C(O)=O

InChI Identifier

InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1+

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060363)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	1.05	ALOGPS
logP	1.21	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.91	ChemAxon
pKa (Strongest Basic)	-8.4	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	43.68 m³·mol⁻¹	ChemAxon
Polarizability	17.38 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

HMDB0060363

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

C12835

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282172

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-Dichloro-4-oxohex-2-enedioate (CFc000040803)

MOL for CFc000040803 (2,5-Dichloro-4-oxohex-2-enedioate)

3D MOL for CFc000040803 (2,5-Dichloro-4-oxohex-2-enedioate)

3D SDF for CFc000040803 (2,5-Dichloro-4-oxohex-2-enedioate)

3D-SDF for CFc000040803 (2,5-Dichloro-4-oxohex-2-enedioate)

PDB for CFc000040803 (2,5-Dichloro-4-oxohex-2-enedioate)

3D PDB for CFc000040803 (2,5-Dichloro-4-oxohex-2-enedioate)

SMILES for CFc000040803 (2,5-Dichloro-4-oxohex-2-enedioate)

INCHI for CFc000040803 (2,5-Dichloro-4-oxohex-2-enedioate)

Structure for CFc000040803 (2,5-Dichloro-4-oxohex-2-enedioate)

3D Structure for CFc000040803 (2,5-Dichloro-4-oxohex-2-enedioate)