ChemFOnt: Showing chemical card for 3-hydroxy-2,4-dioxohexanoic acid (CFc000161038)

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

CFc000161038

Molecule Identification

Common Name

3-hydroxy-2,4-dioxohexanoic acid

Definition

3-hydroxy-2,4-dioxohexanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-2,4-dioxohexanoate	Generator

Chemical Formula

C₆H₈O₅

Average Molecular Weight

160.125

Monoisotopic Molecular Weight

160.037173358

IUPAC Name

3-hydroxy-2,4-dioxohexanoic acid

Traditional Name

3-hydroxy-2,4-dioxohexanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H8O5/c1-2-3(7)4(8)5(9)6(10)11/h4,8H,2H2,1H3,(H,10,11)

InChI Key

SRNPMEYONVPSTK-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	32.8 g/L	ALOGPS
logP	0.05	ALOGPS
logP	0.27	ChemAxon
logS	-0.69	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	-4.4	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	33.85 m³·mol⁻¹	ChemAxon
Polarizability	13.8 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

HMDB0180630

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxy-2,4-dioxohexanoic acid (CFc000161038)

MOL for CFc000161038 (3-hydroxy-2,4-dioxohexanoic acid)

3D MOL for CFc000161038 (3-hydroxy-2,4-dioxohexanoic acid)

3D SDF for CFc000161038 (3-hydroxy-2,4-dioxohexanoic acid)

3D-SDF for CFc000161038 (3-hydroxy-2,4-dioxohexanoic acid)

PDB for CFc000161038 (3-hydroxy-2,4-dioxohexanoic acid)

3D PDB for CFc000161038 (3-hydroxy-2,4-dioxohexanoic acid)

SMILES for CFc000161038 (3-hydroxy-2,4-dioxohexanoic acid)

INCHI for CFc000161038 (3-hydroxy-2,4-dioxohexanoic acid)

Structure for CFc000161038 (3-hydroxy-2,4-dioxohexanoic acid)

3D Structure for CFc000161038 (3-hydroxy-2,4-dioxohexanoic acid)