3-oxo-N-(2,4,6-trimethylphenyl)butanamide

• ChemBase ID: 310732
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1(NC(=O)CC(=O)C)c(cc(cc1C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CC(=O)C
• InChI: InChI=1S/C13H17NO2/c1-8-5-9(2)13(10(3)6-8)14-12(16)7-11(4)15/h5-6H,7H2,1-4H3,(H,14,16)
• InChIKey: GVBDGMRNGLFNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(2,4,6-trimethylphenyl)butanamide
• IUPAC Traditional name: 3-oxo-N-(2,4,6-trimethylphenyl)butanamide
• Synonyms: N-mesityl-3-oxobutanamide

Database IDs

• CAS Number: 19359-16-1
• MDL Number: MFCD00453329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9730725
• LogD (pH = 7.4): 2.9729228
• Log P: 2.9730744
• Molar Refractivity: 65.9398 cm^3
• Polarizability: 24.255043 Å^3
• Polar Surface Area: 46.17 Å^2