N-(2-ethylphenyl)-3-oxobutanamide

• ChemBase ID: 257590
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(Nc1c(CC)cccc1)CC(=O)C
• Canonical SMILES: CCc1ccccc1NC(=O)CC(=O)C
• InChI: InChI=1S/C12H15NO2/c1-3-10-6-4-5-7-11(10)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
• InChIKey: BSGZZIRKDQLKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-oxobutanamide
• Synonyms: N-(2-ethylphenyl)-3-oxobutanamide

Database IDs

• MDL Number: MFCD00471413
• PubChem SID: 164313500
• PubChem CID: 571764

CALCULATED PROPERTIES

• Acid pKa: 10.784037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3907979
• LogD (pH = 7.4): 2.390621
• Log P: 2.3908002
• Molar Refractivity: 60.4584 cm^3
• Polarizability: 22.567158 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%