N-[4-(butan-2-yl)phenyl]-3-oxobutanamide

• ChemBase ID: 311950
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C(=O)(CC(=O)C)Nc1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)CC(=O)C)C
• InChI: InChI=1S/C14H19NO2/c1-4-10(2)12-5-7-13(8-6-12)15-14(17)9-11(3)16/h5-8,10H,4,9H2,1-3H3,(H,15,17)
• InChIKey: MENBMIDWRMRXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(butan-2-yl)phenyl]-3-oxobutanamide
• IUPAC Traditional name: 3-oxo-N-[4-(sec-butyl)phenyl]butanamide
• Synonyms: N-(4-sec-butylphenyl)-3-oxobutanamide

Database IDs

• CAS Number: 690991-18-5
• MDL Number: MFCD03584700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1223857
• LogD (pH = 7.4): 3.1222134
• Log P: 3.122388
• Molar Refractivity: 69.608 cm^3
• Polarizability: 26.248667 Å^3
• Polar Surface Area: 46.17 Å^2