ChemFOnt: Showing chemical card for 5-methyloctanoic acid (CFc000320029)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:47:57 UTC

Chemfont ID

CFc000320029

Molecule Identification

Common Name

5-methyloctanoic acid

Definition

5-methyloctanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 5-methyloctanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Methyloctanoate	Generator

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.241

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

5-methyloctanoic acid

Traditional Name

5-methyloctanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(C)CCCC(O)=O

InChI Identifier

InChI=1S/C9H18O2/c1-3-5-8(2)6-4-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

InChI Key

GTKYBNNWJGLBNE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Branched fatty acids (LMFA01020245 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2.99	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	5.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.82 m³·mol⁻¹	ChemAxon
Polarizability	19.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4471753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312328

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-methyloctanoic acid (CFc000320029)

MOL for CFc000320029 (5-methyloctanoic acid)

3D MOL for CFc000320029 (5-methyloctanoic acid)

3D SDF for CFc000320029 (5-methyloctanoic acid)

3D-SDF for CFc000320029 (5-methyloctanoic acid)

PDB for CFc000320029 (5-methyloctanoic acid)

3D PDB for CFc000320029 (5-methyloctanoic acid)

SMILES for CFc000320029 (5-methyloctanoic acid)

INCHI for CFc000320029 (5-methyloctanoic acid)

Structure for CFc000320029 (5-methyloctanoic acid)

3D Structure for CFc000320029 (5-methyloctanoic acid)