ChemFOnt: Showing chemical card for 8-hydroxy-7-methyloctanoic acid (CFc000160406)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:58 UTC

Chemfont ID

CFc000160406

Molecule Identification

Common Name

8-hydroxy-7-methyloctanoic acid

Definition

SCHEMBL10930379 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. SCHEMBL10930379 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₈O₃

Average Molecular Weight

174.24

Monoisotopic Molecular Weight

174.12559444

IUPAC Name

8-hydroxy-7-methyloctanoic acid

Traditional Name

8-hydroxy-7-methyloctanoic acid

CAS Registry Number

Not Available

SMILES

CC(CO)CCCCCC(O)=O

InChI Identifier

InChI=1S/C9H18O3/c1-8(7-10)5-3-2-4-6-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)

InChI Key

CXRWYXLFRAGXPW-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
Fatty acyl
Fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary 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	3.42 g/L	ALOGPS
logP	1.82	ALOGPS
logP	1.63	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	46.68 m³·mol⁻¹	ChemAxon
Polarizability	20.18 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

HMDB0179998

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

88495798

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 8-hydroxy-7-methyloctanoic acid (CFc000160406)

MOL for CFc000160406 (8-hydroxy-7-methyloctanoic acid)

3D MOL for CFc000160406 (8-hydroxy-7-methyloctanoic acid)

3D SDF for CFc000160406 (8-hydroxy-7-methyloctanoic acid)

3D-SDF for CFc000160406 (8-hydroxy-7-methyloctanoic acid)

PDB for CFc000160406 (8-hydroxy-7-methyloctanoic acid)

3D PDB for CFc000160406 (8-hydroxy-7-methyloctanoic acid)

SMILES for CFc000160406 (8-hydroxy-7-methyloctanoic acid)

INCHI for CFc000160406 (8-hydroxy-7-methyloctanoic acid)

Structure for CFc000160406 (8-hydroxy-7-methyloctanoic acid)

3D Structure for CFc000160406 (8-hydroxy-7-methyloctanoic acid)