ChemFOnt: Showing chemical card for 2-benzylhexanoic acid (CFc000132214)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:58 UTC

Chemfont ID

CFc000132214

Molecule Identification

Common Name

2-benzylhexanoic acid

Definition

2-benzylhexanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 2-benzylhexanoic acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Benzylhexanoate	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.285

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

2-benzylhexanoic acid

Traditional Name

2-benzylhexanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C13H18O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,14,15)

InChI Key

NQQBWCDFWBAYBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Medium-chain fatty acid
Branched fatty acid
Monocyclic benzene moiety
Benzenoid
Fatty acid
Fatty acyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.096 g/L	ALOGPS
logP	3.46	ALOGPS
logP	3.93	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.92	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	60.34 m³·mol⁻¹	ChemAxon
Polarizability	23.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0151805

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

10987442

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-benzylhexanoic acid (CFc000132214)

MOL for CFc000132214 (2-benzylhexanoic acid)

3D MOL for CFc000132214 (2-benzylhexanoic acid)

3D SDF for CFc000132214 (2-benzylhexanoic acid)

3D-SDF for CFc000132214 (2-benzylhexanoic acid)

PDB for CFc000132214 (2-benzylhexanoic acid)

3D PDB for CFc000132214 (2-benzylhexanoic acid)

SMILES for CFc000132214 (2-benzylhexanoic acid)

INCHI for CFc000132214 (2-benzylhexanoic acid)

Structure for CFc000132214 (2-benzylhexanoic acid)

3D Structure for CFc000132214 (2-benzylhexanoic acid)