ChemFOnt: Showing chemical card for 3,5-dihydroxy-6-methyloctanoic acid (CFc000144165)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:07 UTC

Chemfont ID

CFc000144165

Molecule Identification

Common Name

3,5-dihydroxy-6-methyloctanoic acid

Definition

3,5-dihydroxy-6-methyloctanoic acid 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 a significant number of articles have been published on 3,5-dihydroxy-6-methyloctanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dihydroxy-6-methyloctanoate	Generator

Chemical Formula

C₉H₁₈O₄

Average Molecular Weight

190.239

Monoisotopic Molecular Weight

190.12050906

IUPAC Name

3,5-dihydroxy-6-methyloctanoic acid

Traditional Name

3,5-dihydroxy-6-methyloctanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H18O4/c1-3-6(2)8(11)4-7(10)5-9(12)13/h6-8,10-11H,3-5H2,1-2H3,(H,12,13)

InChI Key

LCTWRVPUGRLZPH-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
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	34.1 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.37	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	47.89 m³·mol⁻¹	ChemAxon
Polarizability	20.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0163757

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11669190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13858054

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-dihydroxy-6-methyloctanoic acid (CFc000144165)

MOL for CFc000144165 (3,5-dihydroxy-6-methyloctanoic acid)

3D MOL for CFc000144165 (3,5-dihydroxy-6-methyloctanoic acid)

3D SDF for CFc000144165 (3,5-dihydroxy-6-methyloctanoic acid)

3D-SDF for CFc000144165 (3,5-dihydroxy-6-methyloctanoic acid)

PDB for CFc000144165 (3,5-dihydroxy-6-methyloctanoic acid)

3D PDB for CFc000144165 (3,5-dihydroxy-6-methyloctanoic acid)

SMILES for CFc000144165 (3,5-dihydroxy-6-methyloctanoic acid)

INCHI for CFc000144165 (3,5-dihydroxy-6-methyloctanoic acid)

Structure for CFc000144165 (3,5-dihydroxy-6-methyloctanoic acid)

3D Structure for CFc000144165 (3,5-dihydroxy-6-methyloctanoic acid)