2-butanoyl-5,5-dimethyl-3-(methylamino)cyclohex-2-en-1-one

• ChemBase ID: 185245
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: C1(=C(CC(CC1=O)(C)C)NC)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(NC)CC(CC1=O)(C)C
• InChI: InChI=1S/C13H21NO2/c1-5-6-10(15)12-9(14-4)7-13(2,3)8-11(12)16/h14H,5-8H2,1-4H3
• InChIKey: JIQMZZFJIHBPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butanoyl-5,5-dimethyl-3-(methylamino)cyclohex-2-en-1-one
• IUPAC Traditional name: 2-butanoyl-5,5-dimethyl-3-(methylamino)cyclohex-2-en-1-one

Database IDs

• PubChem SID: 164241155
• PubChem CID: 3116050

CALCULATED PROPERTIES

• Acid pKa: 19.342274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1036677
• LogD (pH = 7.4): 2.1037018
• Log P: 2.1037023
• Molar Refractivity: 65.6961 cm^3
• Polarizability: 24.982977 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds