ChemFOnt: Showing chemical card for 2,8-dihydroxyoctanoic acid (CFc000141566)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:03 UTC

Chemfont ID

CFc000141566

Molecule Identification

Common Name

2,8-dihydroxyoctanoic acid

Definition

2,8-dihydroxy-octanoic 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. 2,8-dihydroxy-octanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,8-Dihydroxy-octanoate	Generator

Chemical Formula

C₈H₁₆O₄

Average Molecular Weight

176.212

Monoisotopic Molecular Weight

176.104858995

IUPAC Name

2,8-dihydroxyoctanoic acid

Traditional Name

2,8-dihydroxyoctanoic acid

CAS Registry Number

Not Available

SMILES

OCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C8H16O4/c9-6-4-2-1-3-5-7(10)8(11)12/h7,9-10H,1-6H2,(H,11,12)

InChI Key

KZAQVJGMMMJHCD-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
Hydroxy fatty acid
Alpha-hydroxy acid
Monosaccharide
Fatty acid
Fatty acyl
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
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	25.2 g/L	ALOGPS
logP	0.36	ALOGPS
logP	0.39	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-2	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	7	ChemAxon
Refractivity	43.7 m³·mol⁻¹	ChemAxon
Polarizability	19.2 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

HMDB0161158

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

22280339

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,8-dihydroxyoctanoic acid (CFc000141566)

MOL for CFc000141566 (2,8-dihydroxyoctanoic acid)

3D MOL for CFc000141566 (2,8-dihydroxyoctanoic acid)

3D SDF for CFc000141566 (2,8-dihydroxyoctanoic acid)

3D-SDF for CFc000141566 (2,8-dihydroxyoctanoic acid)

PDB for CFc000141566 (2,8-dihydroxyoctanoic acid)

3D PDB for CFc000141566 (2,8-dihydroxyoctanoic acid)

SMILES for CFc000141566 (2,8-dihydroxyoctanoic acid)

INCHI for CFc000141566 (2,8-dihydroxyoctanoic acid)

Structure for CFc000141566 (2,8-dihydroxyoctanoic acid)

3D Structure for CFc000141566 (2,8-dihydroxyoctanoic acid)