ChemFOnt: Showing chemical card for 2-benzylhex-5-enoic acid (CFc000132216)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:59 UTC

Chemfont ID

CFc000132216

Molecule Identification

Common Name

2-benzylhex-5-enoic acid

Definition

SCHEMBL12418042 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. Based on a literature review very few articles have been published on SCHEMBL12418042.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆O₂

Average Molecular Weight

204.269

Monoisotopic Molecular Weight

204.115029755

IUPAC Name

2-benzylhex-5-enoic acid

Traditional Name

2-benzylhex-5-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CCC=C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H16O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2,(H,14,15)

InChI Key

UKBMNWCITDLDDF-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
Unsaturated fatty acid
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	0.099 g/L	ALOGPS
logP	3.3	ALOGPS
logP	3.63	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.86	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	60.39 m³·mol⁻¹	ChemAxon
Polarizability	22.75 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

HMDB0151807

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52322626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58348083

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-benzylhex-5-enoic acid (CFc000132216)

MOL for CFc000132216 (2-benzylhex-5-enoic acid)

3D MOL for CFc000132216 (2-benzylhex-5-enoic acid)

3D SDF for CFc000132216 (2-benzylhex-5-enoic acid)

3D-SDF for CFc000132216 (2-benzylhex-5-enoic acid)

PDB for CFc000132216 (2-benzylhex-5-enoic acid)

3D PDB for CFc000132216 (2-benzylhex-5-enoic acid)

SMILES for CFc000132216 (2-benzylhex-5-enoic acid)

INCHI for CFc000132216 (2-benzylhex-5-enoic acid)

Structure for CFc000132216 (2-benzylhex-5-enoic acid)

3D Structure for CFc000132216 (2-benzylhex-5-enoic acid)