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

• ChemBase ID: 192291
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: C1(=C(CC(CC1=O)(C)C)NCCC)C(=O)CCC
• Canonical SMILES: CCCNC1=C(C(=O)CCC)C(=O)CC(C1)(C)C
• InChI: InChI=1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h16H,5-10H2,1-4H3
• InChIKey: NTSJDSGFOAPPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248201
• PubChem CID: 2834721

CALCULATED PROPERTIES

• Acid pKa: 19.32929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9829748
• LogD (pH = 7.4): 2.9830317
• Log P: 2.9830325
• Molar Refractivity: 74.9687 cm^3
• Polarizability: 28.66599 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds