2-butanoyl-3-(heptylamino)-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 181581
• Molecular Formular: C19H33NO2
• Molecular Mass: 307.47082
• Monoisotopic Mass: 307.2511293
• SMILES: C1(=C(CC(CC1=O)(C)C)NCCCCCCC)C(=O)CCC
• Canonical SMILES: CCCCCCCNC1=C(C(=O)CCC)C(=O)CC(C1)(C)C
• InChI: InChI=1S/C19H33NO2/c1-5-7-8-9-10-12-20-15-13-19(3,4)14-17(22)18(15)16(21)11-6-2/h20H,5-14H2,1-4H3
• InChIKey: LKAVAEQSXNOKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butanoyl-3-(heptylamino)-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 2-butanoyl-3-(heptylamino)-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• PubChem SID: 164237491
• PubChem CID: 2834725

CALCULATED PROPERTIES

• Acid pKa: 19.32705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7612433
• LogD (pH = 7.4): 4.7613063
• Log P: 4.7613072
• Molar Refractivity: 93.3727 cm^3
• Polarizability: 36.03827 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds