N-(3,5-dimethylphenyl)-3-oxobutanamide

• ChemBase ID: 311432
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(CC(=O)C)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)CC(=O)C
• InChI: InChI=1S/C12H15NO2/c1-8-4-9(2)6-11(5-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
• InChIKey: XBGMOCSJVMBAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-3-oxobutanamide
• Synonyms: N-(3,5-dimethylphenyl)-3-oxobutanamide

Database IDs

• CAS Number: 25233-52-7
• MDL Number: MFCD01001272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.459651
• LogD (pH = 7.4): 2.4595013
• Log P: 2.459653
• Molar Refractivity: 60.8986 cm^3
• Polarizability: 22.490479 Å^3
• Polar Surface Area: 46.17 Å^2