2-acetyl-3-phenylbutanoic acid

C12H14O3 — CID 12561389

IUPAC2-acetyl-3-phenylbutanoic acid
SMILESCC(=O)C(C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C12H14O3/c1-8(10-6-4-3-5-7-10)11(9(2)13)12(14)15/h3-8,11H,1-2H3,(H,14,15)
InChIKeyMRNUKUPZIHVUCD-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.08
Rot. Bonds4

About 2-acetyl-3-phenylbutanoic acid

2-acetyl-3-phenylbutanoic acid (PubChem CID 12561389) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-acetyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name2-acetyl-3-phenylbutanoic acid
PubChem CID12561389
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-acetyl-3-phenylbutanoic acid
SMILESCC(=O)C(C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C12H14O3/c1-8(10-6-4-3-5-7-10)11(9(2)13)12(14)15/h3-8,11H,1-2H3,(H,14,15)
InChIKeyMRNUKUPZIHVUCD-UHFFFAOYSA-N
XLogP2.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-acetyl-3-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

Related Compounds

(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139804
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid
CID 56995833
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
2-methyl-3-phenylbutanoic acid
CID 29759
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate
CID 54215799
2-[anilino(phenyl)methyl]-3-oxobutanoic acid
CID 57120250
3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
CID 11557749

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-phenylbutanoic acid?
The IUPAC name of 2-acetyl-3-phenylbutanoic acid (CID 12561389) is 2-acetyl-3-phenylbutanoic acid.
What is the SMILES notation for 2-acetyl-3-phenylbutanoic acid?
The canonical SMILES for 2-acetyl-3-phenylbutanoic acid is CC(=O)C(C(=O)O)C(C)c1ccccc1.
What is the InChIKey of 2-acetyl-3-phenylbutanoic acid?
The InChIKey is MRNUKUPZIHVUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(10-6-4-3-5-7-10)11(9(2)13)12(14)15/h3-8,11H,1-2H3,(H,14,15).
What are the key properties of 2-acetyl-3-phenylbutanoic acid?
2-acetyl-3-phenylbutanoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-phenylbutanoic acid is sourced from PubChem (CID 12561389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).