3-methyl-4-phenylbutanoic acid

C11H14O2 — CID 23739

IUPAC3-methyl-4-phenylbutanoic acid
SMILESCC(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C11H14O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
InChIKeyCJBVVZBGGFKPDA-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.34
Rot. Bonds4

About 3-methyl-4-phenylbutanoic acid

3-methyl-4-phenylbutanoic acid (PubChem CID 23739) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-methyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-methyl-4-phenylbutanoic acid
PubChem CID23739
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-methyl-4-phenylbutanoic acid
SMILESCC(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C11H14O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
InChIKeyCJBVVZBGGFKPDA-UHFFFAOYSA-N
XLogP2.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-methyl-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenylbutanoic acid?
The IUPAC name of 3-methyl-4-phenylbutanoic acid (CID 23739) is 3-methyl-4-phenylbutanoic acid.
What is the SMILES notation for 3-methyl-4-phenylbutanoic acid?
The canonical SMILES for 3-methyl-4-phenylbutanoic acid is CC(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-methyl-4-phenylbutanoic acid?
The InChIKey is CJBVVZBGGFKPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-phenylbutanoic acid?
3-methyl-4-phenylbutanoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenylbutanoic acid is sourced from PubChem (CID 23739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).