N-{2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl}acetamide

• ChemBase ID: 184621
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C12C(C1CC(=C2C(=O)C)NC(=O)C)(C)C
• Canonical SMILES: CC(=O)NC1=C(C(=O)C)C2C(C1)C2(C)C
• InChI: InChI=1S/C12H17NO2/c1-6(14)10-9(13-7(2)15)5-8-11(10)12(8,3)4/h8,11H,5H2,1-4H3,(H,13,15)
• InChIKey: TUMHSTQCTFKTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl}acetamide
• IUPAC Traditional name: N-{2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl}acetamide

Database IDs

• PubChem SID: 164240531
• PubChem CID: 2871082

CALCULATED PROPERTIES

• Acid pKa: 13.780172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23332223
• LogD (pH = 7.4): 0.23332207
• Log P: 0.23332223
• Molar Refractivity: 58.5372 cm^3
• Polarizability: 22.417961 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds