methyl 3-butanoyl-4-(hexylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase ID: 190600
• Molecular Formular: C20H33NO4
• Molecular Mass: 351.48032
• Monoisotopic Mass: 351.24095854
• SMILES: C1(=C(CC(C(C1=O)C(=O)OC)(C)C)NCCCCCC)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(NCCCCCC)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C20H33NO4/c1-6-8-9-10-12-21-14-13-20(3,4)17(19(24)25-5)18(23)16(14)15(22)11-7-2/h17,21H,6-13H2,1-5H3
• InChIKey: WNVVTARKDGQMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-butanoyl-4-(hexylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 3-butanoyl-4-(hexylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

Database IDs

• PubChem SID: 164246510
• PubChem CID: 558322

CALCULATED PROPERTIES

• Acid pKa: 9.376768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.430542
• LogD (pH = 7.4): 4.426123
• Log P: 4.1973114
• Molar Refractivity: 99.8325 cm^3
• Polarizability: 38.64635 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds