ChemFOnt: Showing chemical card for 2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid (CFc000121377)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:46:01 UTC

Chemfont ID

CFc000121377

Molecule Identification

Common Name

2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid

Definition

2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[4-(2-methylpropyl)phenyl]propanoic acid. It is generated by cyp2c9 enzyme via a terminal-desaturation-pattern1 reaction. This terminal-desaturation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Isobutylphenyl)acrylate	Generator
2-[4-(2-Methylpropyl)phenyl]prop-2-enoate	Generator

Chemical Formula

C₁₃H₁₆O₂

Average Molecular Weight

204.269

Monoisotopic Molecular Weight

204.115029755

IUPAC Name

2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid

Traditional Name

2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C13H16O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)

InChI Key

BTHBTTSIBCWHHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Styrene
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140968)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.86	ALOGPS
logP	3.89	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.76	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	4	ChemAxon
Refractivity	60.54 m³·mol⁻¹	ChemAxon
Polarizability	23.29 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

HMDB0140968

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093219

KNApSAcK ID

Not Available

Chemspider ID

9302507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11127387

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid (CFc000121377)

MOL for CFc000121377 (2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid)

3D MOL for CFc000121377 (2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid)

3D SDF for CFc000121377 (2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid)

3D-SDF for CFc000121377 (2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid)

PDB for CFc000121377 (2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid)

3D PDB for CFc000121377 (2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid)

SMILES for CFc000121377 (2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid)

INCHI for CFc000121377 (2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid)

Structure for CFc000121377 (2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid)

3D Structure for CFc000121377 (2-[4-(2-methylpropyl)phenyl]prop-2-enoic acid)