ChemFOnt: Showing chemical card for 2-(2-Hydroxyethyl)-4-oxohexanedioic acid (CFc000237680)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:14 UTC

Chemfont ID

CFc000237680

Molecule Identification

Common Name

2-(2-Hydroxyethyl)-4-oxohexanedioic acid

Definition

2-(2-hydroxyethyl)-4-oxohexanedioic acid 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. Based on a literature review a significant number of articles have been published on 2-(2-hydroxyethyl)-4-oxohexanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-Hydroxyethyl)-4-oxohexanedioate	Generator

Chemical Formula

C₈H₁₂O₆

Average Molecular Weight

204.178

Monoisotopic Molecular Weight

204.063388106

IUPAC Name

2-(2-hydroxyethyl)-4-oxohexanedioic acid

Traditional Name

2-(2-hydroxyethyl)-4-oxohexanedioic acid

CAS Registry Number

Not Available

SMILES

OCCC(CC(=O)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H12O6/c9-2-1-5(8(13)14)3-6(10)4-7(11)12/h5,9H,1-4H2,(H,11,12)(H,13,14)

InChI Key

OVQINUHMIWXVTH-UHFFFAOYSA-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
Gamma-keto acid
Beta-keto acid
Branched fatty acid
Hydroxy fatty acid
Beta-hydroxy ketone
Dicarboxylic acid or derivatives
Fatty acyl
1,3-dicarbonyl compound
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Primary alcohol
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	32.2 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.63	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	44.54 m³·mol⁻¹	ChemAxon
Polarizability	18.81 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

HMDB0258156

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54171967

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-Hydroxyethyl)-4-oxohexanedioic acid (CFc000237680)

MOL for CFc000237680 (2-(2-Hydroxyethyl)-4-oxohexanedioic acid)

3D MOL for CFc000237680 (2-(2-Hydroxyethyl)-4-oxohexanedioic acid)

3D SDF for CFc000237680 (2-(2-Hydroxyethyl)-4-oxohexanedioic acid)

3D-SDF for CFc000237680 (2-(2-Hydroxyethyl)-4-oxohexanedioic acid)

PDB for CFc000237680 (2-(2-Hydroxyethyl)-4-oxohexanedioic acid)

3D PDB for CFc000237680 (2-(2-Hydroxyethyl)-4-oxohexanedioic acid)

SMILES for CFc000237680 (2-(2-Hydroxyethyl)-4-oxohexanedioic acid)

INCHI for CFc000237680 (2-(2-Hydroxyethyl)-4-oxohexanedioic acid)

Structure for CFc000237680 (2-(2-Hydroxyethyl)-4-oxohexanedioic acid)

3D Structure for CFc000237680 (2-(2-Hydroxyethyl)-4-oxohexanedioic acid)