N-(4-ethylphenyl)-3-oxobutanamide

• ChemBase ID: 310568
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(CC(=O)C)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)CC(=O)C
• InChI: InChI=1S/C12H15NO2/c1-3-10-4-6-11(7-5-10)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
• InChIKey: YSUAIVVYFQPYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-ethylphenyl)-3-oxobutanamide
• Synonyms: N-(4-ethylphenyl)-3-oxobutanamide

Database IDs

• CAS Number: 32357-75-8
• MDL Number: MFCD00600403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.390798
• LogD (pH = 7.4): 2.3906283
• Log P: 2.3908002
• Molar Refractivity: 60.4584 cm^3
• Polarizability: 22.566185 Å^3
• Polar Surface Area: 46.17 Å^2