methyl 2,2-dimethyl-4,6-dioxo-5-[(1E)-1-[(prop-2-en-1-yloxy)imino]butyl]cyclohexane-1-carboxylate

• ChemBase ID: 183507
• Molecular Formular: C17H25NO5
• Molecular Mass: 323.3841
• Monoisotopic Mass: 323.17327291
• SMILES: C1(=O)C(C(CC(=O)C1/C(=N/OCC=C)/CCC)(C)C)C(=O)OC
• Canonical SMILES: C=CCO/N=C(/C1C(=O)CC(C(C1=O)C(=O)OC)(C)C)\CCC
• InChI: InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3/b18-11+
• InChIKey: MSNWHIVXIUIVPC-WOJGMQOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dimethyl-4,6-dioxo-5-[(1E)-1-[(prop-2-en-1-yloxy)imino]butyl]cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 2,2-dimethyl-4,6-dioxo-5-[(1E)-1-[(prop-2-en-1-yloxy)imino]butyl]cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164239417
• PubChem CID: 6376209

CALCULATED PROPERTIES

• Acid pKa: 10.643474
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8495305
• LogD (pH = 7.4): 3.8497312
• Log P: 3.6166494
• Molar Refractivity: 85.5625 cm^3
• Polarizability: 33.44396 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds