ChemFOnt: Showing chemical card for 2-hydroxy-2-methyl-3-oxopentanoic acid (CFc000139153)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:40 UTC

Chemfont ID

CFc000139153

Molecule Identification

Common Name

2-hydroxy-2-methyl-3-oxopentanoic acid

Definition

SCHEMBL14370458 belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Based on a literature review very few articles have been published on SCHEMBL14370458.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₀O₄

Average Molecular Weight

146.142

Monoisotopic Molecular Weight

146.057908802

IUPAC Name

2-hydroxy-2-methyl-3-oxopentanoic acid

Traditional Name

2-hydroxy-2-methyl-3-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H10O4/c1-3-4(7)6(2,10)5(8)9/h10H,3H2,1-2H3,(H,8,9)

InChI Key

GJBZOXPETBHOBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Short-chain keto acids and derivatives

Direct Parent

Short-chain keto acids and derivatives

Alternative Parents

Substituents

Beta-keto acid
Branched fatty acid
Hydroxy fatty acid
Short-chain keto acid
Methyl-branched fatty acid
Alpha-hydroxy acid
Fatty acyl
Acyloin
Beta-hydroxy ketone
Hydroxy acid
Tertiary alcohol
Alpha-hydroxy ketone
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	240 g/L	ALOGPS
logP	-0.37	ALOGPS
logP	0.42	ChemAxon
logS	0.22	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-4.6	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	33.22 m³·mol⁻¹	ChemAxon
Polarizability	13.81 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

HMDB0158745

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

13378397

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-2-methyl-3-oxopentanoic acid (CFc000139153)

MOL for CFc000139153 (2-hydroxy-2-methyl-3-oxopentanoic acid)

3D MOL for CFc000139153 (2-hydroxy-2-methyl-3-oxopentanoic acid)

3D SDF for CFc000139153 (2-hydroxy-2-methyl-3-oxopentanoic acid)

3D-SDF for CFc000139153 (2-hydroxy-2-methyl-3-oxopentanoic acid)

PDB for CFc000139153 (2-hydroxy-2-methyl-3-oxopentanoic acid)

3D PDB for CFc000139153 (2-hydroxy-2-methyl-3-oxopentanoic acid)

SMILES for CFc000139153 (2-hydroxy-2-methyl-3-oxopentanoic acid)

INCHI for CFc000139153 (2-hydroxy-2-methyl-3-oxopentanoic acid)

Structure for CFc000139153 (2-hydroxy-2-methyl-3-oxopentanoic acid)

3D Structure for CFc000139153 (2-hydroxy-2-methyl-3-oxopentanoic acid)