Showing chemical card for 2-Methyl-3-methoxy-4-phenylbutyric acid (CFc000224754)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:31 UTC

Chemfont ID

CFc000224754

Molecule Identification

Common Name

2-Methyl-3-methoxy-4-phenylbutyric acid

Definition

2-Methyl-3-methoxy-4-phenylbutyric acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on 2-Methyl-3-methoxy-4-phenylbutyric acid.

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

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

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INCHI for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

InChI=1S/C12H16O3/c1-9(12(13)14)11(15-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)

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Structure for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

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3D Structure for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

Synonyms

Value	Source
2-Methyl-3-methoxy-4-phenylbutyrate	Generator

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Weight

208.257

Monoisotopic Molecular Weight

208.109944375

IUPAC Name

3-methoxy-2-methyl-4-phenylbutanoic acid

Traditional Name

3-methoxy-2-methyl-4-phenylbutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H16O3/c1-9(12(13)14)11(15-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)

InChI Key

BWVGRRPSIBTFCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Monocarboxylic acids and derivatives
Dialkyl ethers
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds

Substituents

Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	2.06	ALOGPS
logP	2.46	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.63	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.41 m³·mol⁻¹	ChemAxon
Polarizability	22.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245218

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21375456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53705398

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methyl-3-methoxy-4-phenylbutyric acid (CFc000224754)

MOL for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

3D MOL for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

3D SDF for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

3D-SDF for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

PDB for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

3D PDB for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

SMILES for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

INCHI for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

Structure for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)

3D Structure for CFc000224754 (2-Methyl-3-methoxy-4-phenylbutyric acid)