ChemFOnt: Showing chemical card for 3-hydroxy-4,6-dioxoheptanoic acid (CFc000141147)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:28 UTC

Chemfont ID

CFc000141147

Molecule Identification

Common Name

3-hydroxy-4,6-dioxoheptanoic acid

Definition

3-hydroxy-4,6-dioxoheptanoic 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. 3-hydroxy-4,6-dioxoheptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-4,6-dioxoheptanoate	Generator

Chemical Formula

C₇H₁₀O₅

Average Molecular Weight

174.152

Monoisotopic Molecular Weight

174.052823422

IUPAC Name

3-hydroxy-4,6-dioxoheptanoic acid

Traditional Name

3-hydroxy-4,6-dioxoheptanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H10O5/c1-4(8)2-5(9)6(10)3-7(11)12/h6,10H,2-3H2,1H3,(H,11,12)

InChI Key

KDDQIYASBPJFAE-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-hydroxy acid
1,3-diketone
Acyloin
1,3-dicarbonyl compound
Hydroxy acid
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
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	48.7 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.56	ChemAxon
logS	-0.55	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-3.6	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	5	ChemAxon
Refractivity	38.32 m³·mol⁻¹	ChemAxon
Polarizability	15.84 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

HMDB0160739

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-4,6-dioxoheptanoic acid (CFc000141147)

MOL for CFc000141147 (3-hydroxy-4,6-dioxoheptanoic acid)

3D MOL for CFc000141147 (3-hydroxy-4,6-dioxoheptanoic acid)

3D SDF for CFc000141147 (3-hydroxy-4,6-dioxoheptanoic acid)

3D-SDF for CFc000141147 (3-hydroxy-4,6-dioxoheptanoic acid)

PDB for CFc000141147 (3-hydroxy-4,6-dioxoheptanoic acid)

3D PDB for CFc000141147 (3-hydroxy-4,6-dioxoheptanoic acid)

SMILES for CFc000141147 (3-hydroxy-4,6-dioxoheptanoic acid)

INCHI for CFc000141147 (3-hydroxy-4,6-dioxoheptanoic acid)

Structure for CFc000141147 (3-hydroxy-4,6-dioxoheptanoic acid)

3D Structure for CFc000141147 (3-hydroxy-4,6-dioxoheptanoic acid)