ChemFOnt: Showing chemical card for 5-hydroxy-2,4-dioxohexanoic acid (CFc000161036)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:00 UTC

Chemfont ID

CFc000161036

Molecule Identification

Common Name

5-hydroxy-2,4-dioxohexanoic acid

Definition

Lactyl- Brenztraubensaure 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. Lactyl- Brenztraubensaure is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₈O₅

Average Molecular Weight

160.125

Monoisotopic Molecular Weight

160.037173358

IUPAC Name

5-hydroxy-2,4-dioxohexanoic acid

Traditional Name

5-hydroxy-2,4-dioxohexanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)

InChI Key

CQZFXXYDOLONCO-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
3-acylpyruvic acid
1,3-diketone
Acyloin
1,3-dicarbonyl compound
Alpha-keto acid
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	51.1 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	0.039	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.08 m³·mol⁻¹	ChemAxon
Polarizability	13.78 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

HMDB0180628

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

53735660

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-hydroxy-2,4-dioxohexanoic acid (CFc000161036)

MOL for CFc000161036 (5-hydroxy-2,4-dioxohexanoic acid)

3D MOL for CFc000161036 (5-hydroxy-2,4-dioxohexanoic acid)

3D SDF for CFc000161036 (5-hydroxy-2,4-dioxohexanoic acid)

3D-SDF for CFc000161036 (5-hydroxy-2,4-dioxohexanoic acid)

PDB for CFc000161036 (5-hydroxy-2,4-dioxohexanoic acid)

3D PDB for CFc000161036 (5-hydroxy-2,4-dioxohexanoic acid)

SMILES for CFc000161036 (5-hydroxy-2,4-dioxohexanoic acid)

INCHI for CFc000161036 (5-hydroxy-2,4-dioxohexanoic acid)

Structure for CFc000161036 (5-hydroxy-2,4-dioxohexanoic acid)

3D Structure for CFc000161036 (5-hydroxy-2,4-dioxohexanoic acid)