N-[2-acetyl-4-(prop-1-en-2-yl)cyclopent-1-en-1-yl]acetamide

• ChemBase ID: 181222
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C1(=C(NC(=O)C)CC(C1)C(=C)C)C(=O)C
• Canonical SMILES: CC(=O)NC1=C(CC(C1)C(=C)C)C(=O)C
• InChI: InChI=1S/C12H17NO2/c1-7(2)10-5-11(8(3)14)12(6-10)13-9(4)15/h10H,1,5-6H2,2-4H3,(H,13,15)
• InChIKey: ISNFTCQSWVZKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-acetyl-4-(prop-1-en-2-yl)cyclopent-1-en-1-yl]acetamide
• IUPAC Traditional name: N-[2-acetyl-4-(prop-1-en-2-yl)cyclopent-1-en-1-yl]acetamide

Database IDs

• PubChem SID: 164237132
• PubChem CID: 3700369

CALCULATED PROPERTIES

• Acid pKa: 13.786034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65147346
• LogD (pH = 7.4): 0.6514733
• Log P: 0.65147346
• Molar Refractivity: 60.2952 cm^3
• Polarizability: 22.900131 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds