ChemFOnt: Showing chemical card for 2,5-Dioxopentanoate (CFc000040805)

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

CFc000040805

Molecule Identification

Common Name

2,5-Dioxopentanoate

Definition

This compound belongs to the family of Short-chain Keto Acids and Derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Oxoglutarate semialdehyde	ChEBI
2-Oxoglutaric acid semialdehyde	Generator
2,5-Dioxopentanoic acid	Generator
2,5-Dioxopentanoate	ChEBI

Chemical Formula

C₅H₆O₄

Average Molecular Weight

130.0987

Monoisotopic Molecular Weight

130.02660868

IUPAC Name

2,5-dioxopentanoic acid

Traditional Name

2-oxoglutarate semialdehyde

CAS Registry Number

Not Available

SMILES

OC(=O)C(=O)CCC=O

InChI Identifier

InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)

InChI Key

VHKNBDIQDAXGBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Short-chain keto acids and derivatives

Direct Parent

Short-chain keto acids and derivatives

Alternative Parents

Substituents

Short-chain keto acid
Alpha-keto acid
Alpha-hydroxy ketone
Alpha-hydrogen aldehyde
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dioxo monocarboxylic acid (CHEBI:17415 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060365)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	53.6 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-0.27	ChemAxon
logS	-0.38	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	27.96 m³·mol⁻¹	ChemAxon
Polarizability	11.22 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

HMDB0060365

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

C00433

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

523

PDB ID

Not Available

ChEBI ID

17415

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-Dioxopentanoate (CFc000040805)

MOL for CFc000040805 (2,5-Dioxopentanoate)

3D MOL for CFc000040805 (2,5-Dioxopentanoate)

3D SDF for CFc000040805 (2,5-Dioxopentanoate)

3D-SDF for CFc000040805 (2,5-Dioxopentanoate)

PDB for CFc000040805 (2,5-Dioxopentanoate)

3D PDB for CFc000040805 (2,5-Dioxopentanoate)

SMILES for CFc000040805 (2,5-Dioxopentanoate)

INCHI for CFc000040805 (2,5-Dioxopentanoate)

Structure for CFc000040805 (2,5-Dioxopentanoate)

3D Structure for CFc000040805 (2,5-Dioxopentanoate)