ChemFOnt: Showing chemical card for 2-hydroxy-4-oxobutanoic acid (CFc000138078)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:13:08 UTC

Chemfont ID

CFc000138078

Molecule Identification

Common Name

2-hydroxy-4-oxobutanoic acid

Definition

2-hydroxy-4-oxobutanoic acid belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. Based on a literature review very few articles have been published on 2-hydroxy-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-4-oxobutanoate	Generator

Chemical Formula

C₄H₆O₄

Average Molecular Weight

118.088

Monoisotopic Molecular Weight

118.026608673

IUPAC Name

2-hydroxy-4-oxobutanoic acid

Traditional Name

2-hydroxy-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

OC(CC=O)C(O)=O

InChI Identifier

InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h2-3,6H,1H2,(H,7,8)

InChI Key

XJFSDAQUZXSRMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Alpha hydroxy acids and derivatives

Direct Parent

Alpha hydroxy acids and derivatives

Alternative Parents

Substituents

Alpha-hydroxy acid
Beta-hydroxy aldehyde
Fatty acid
Alpha-hydrogen aldehyde
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxide
Alcohol
Organic oxygen compound
Aldehyde
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	339 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-1.3	ChemAxon
logS	0.46	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	23.95 m³·mol⁻¹	ChemAxon
Polarizability	10.02 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

HMDB0157670

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

155159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

178239

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-4-oxobutanoic acid (CFc000138078)

MOL for CFc000138078 (2-hydroxy-4-oxobutanoic acid)

3D MOL for CFc000138078 (2-hydroxy-4-oxobutanoic acid)

3D SDF for CFc000138078 (2-hydroxy-4-oxobutanoic acid)

3D-SDF for CFc000138078 (2-hydroxy-4-oxobutanoic acid)

PDB for CFc000138078 (2-hydroxy-4-oxobutanoic acid)

3D PDB for CFc000138078 (2-hydroxy-4-oxobutanoic acid)

SMILES for CFc000138078 (2-hydroxy-4-oxobutanoic acid)

INCHI for CFc000138078 (2-hydroxy-4-oxobutanoic acid)

Structure for CFc000138078 (2-hydroxy-4-oxobutanoic acid)

3D Structure for CFc000138078 (2-hydroxy-4-oxobutanoic acid)