2-butanoyl-5,5-dimethyl-3-[(propan-2-yl)amino]cyclohex-2-en-1-one

• ChemBase ID: 184286
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: C1(=C(NC(C)C)CC(CC1=O)(C)C)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(NC(C)C)CC(CC1=O)(C)C
• InChI: InChI=1S/C15H25NO2/c1-6-7-12(17)14-11(16-10(2)3)8-15(4,5)9-13(14)18/h10,16H,6-9H2,1-5H3
• InChIKey: JKKLDXWOUPHSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butanoyl-5,5-dimethyl-3-[(propan-2-yl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 2-butanoyl-3-(isopropylamino)-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• PubChem SID: 164240196
• PubChem CID: 788278

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8770397
• LogD (pH = 7.4): 2.8770847
• Log P: 2.8770852
• Molar Refractivity: 74.8635 cm^3
• Polarizability: 28.66599 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.332933

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds