ChemFOnt: Showing chemical card for 2-benzyloctanoic acid (CFc000114562)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:35:44 UTC

Chemfont ID

CFc000114562

Molecule Identification

Common Name

2-benzyloctanoic acid

Definition

2-benzyloctanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-benzyloctanal. It is generated by Aldehyde oxidase (Q06278) enzyme via an aldehyde-oxidation reaction. This aldehyde-oxidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Benzyloctanoate	Generator

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Weight

234.339

Monoisotopic Molecular Weight

234.161979948

IUPAC Name

2-benzyloctanoic acid

Traditional Name

2-benzyloctanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C15H22O2/c1-2-3-4-8-11-14(15(16)17)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,16,17)

InChI Key

ZIHRHXYJUFOLLV-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

Endogenous (HMDB: HMDB0134153)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	4.39	ALOGPS
logP	4.82	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.99	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	8	ChemAxon
Refractivity	69.55 m³·mol⁻¹	ChemAxon
Polarizability	27.91 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

HMDB0134153

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

38340873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14250627

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-benzyloctanoic acid (CFc000114562)

MOL for CFc000114562 (2-benzyloctanoic acid)

3D MOL for CFc000114562 (2-benzyloctanoic acid)

3D SDF for CFc000114562 (2-benzyloctanoic acid)

3D-SDF for CFc000114562 (2-benzyloctanoic acid)

PDB for CFc000114562 (2-benzyloctanoic acid)

3D PDB for CFc000114562 (2-benzyloctanoic acid)

SMILES for CFc000114562 (2-benzyloctanoic acid)

INCHI for CFc000114562 (2-benzyloctanoic acid)

Structure for CFc000114562 (2-benzyloctanoic acid)

3D Structure for CFc000114562 (2-benzyloctanoic acid)