ChemFOnt: Showing chemical card for 3-hydroxy-3-methylhexanedioic acid (CFc000140552)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:38 UTC

Chemfont ID

CFc000140552

Molecule Identification

Common Name

3-hydroxy-3-methylhexanedioic acid

Definition

SCHEMBL9580919 belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on SCHEMBL9580919.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₂O₅

Average Molecular Weight

176.168

Monoisotopic Molecular Weight

176.068473486

IUPAC Name

3-hydroxy-3-methylhexanedioic acid

Traditional Name

3-hydroxy-3-methylhexanedioic acid

CAS Registry Number

Not Available

SMILES

CC(O)(CCC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C7H12O5/c1-7(12,4-6(10)11)3-2-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)

InChI Key

QXQCMPXJNDJPII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	131 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-0.46	ChemAxon
logS	-0.13	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	38.89 m³·mol⁻¹	ChemAxon
Polarizability	16.64 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

HMDB0160144

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14216342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19384763

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxy-3-methylhexanedioic acid (CFc000140552)

MOL for CFc000140552 (3-hydroxy-3-methylhexanedioic acid)

3D MOL for CFc000140552 (3-hydroxy-3-methylhexanedioic acid)

3D SDF for CFc000140552 (3-hydroxy-3-methylhexanedioic acid)

3D-SDF for CFc000140552 (3-hydroxy-3-methylhexanedioic acid)

PDB for CFc000140552 (3-hydroxy-3-methylhexanedioic acid)

3D PDB for CFc000140552 (3-hydroxy-3-methylhexanedioic acid)

SMILES for CFc000140552 (3-hydroxy-3-methylhexanedioic acid)

INCHI for CFc000140552 (3-hydroxy-3-methylhexanedioic acid)

Structure for CFc000140552 (3-hydroxy-3-methylhexanedioic acid)

3D Structure for CFc000140552 (3-hydroxy-3-methylhexanedioic acid)