methyl (5E)-2,2-dimethyl-5-[1-(methylamino)butylidene]-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 184484
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: C\1(=C(\NC)/CCC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/NC
• InChI: InChI=1S/C15H23NO4/c1-6-7-9(16-4)11-10(17)8-15(2,3)12(13(11)18)14(19)20-5/h12,16H,6-8H2,1-5H3/b11-9+
• InChIKey: PJMISTFPYFFOIW-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5E)-2,2-dimethyl-5-[1-(methylamino)butylidene]-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (5E)-2,2-dimethyl-5-[1-(methylamino)butylidene]-4,6-dioxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164240394
• PubChem CID: 2834738

CALCULATED PROPERTIES

• Acid pKa: 9.327109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.217516
• LogD (pH = 7.4): 2.2125425
• Log P: 1.9842751
• Molar Refractivity: 76.7569 cm^3
• Polarizability: 29.46241 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds