methyl (4Z)-5-butanoyl-4-(ethoxyimino)-2,2-dimethyl-6-oxocyclohexane-1-carboxylate

• ChemBase ID: 185367
• Molecular Formular: C16H25NO5
• Molecular Mass: 311.3734
• Monoisotopic Mass: 311.17327291
• SMILES: C1(=O)C(C(C/C(=N/OCC)/C1C(=O)CCC)(C)C)C(=O)OC
• Canonical SMILES: CCCC(=O)C1/C(=N\OCC)/CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C16H25NO5/c1-6-8-11(18)12-10(17-22-7-2)9-16(3,4)13(14(12)19)15(20)21-5/h12-13H,6-9H2,1-5H3/b17-10-
• InChIKey: WULKMVHJDWOWAT-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4Z)-5-butanoyl-4-(ethoxyimino)-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (4Z)-5-butanoyl-4-(ethoxyimino)-2,2-dimethyl-6-oxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164241277
• PubChem CID: 5718927

CALCULATED PROPERTIES

• Acid pKa: 10.676039
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.475067
• LogD (pH = 7.4): 3.4753067
• Log P: 3.2422075
• Molar Refractivity: 81.1484 cm^3
• Polarizability: 31.859438 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds