methyl (5E)-5-(1-aminoethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 181704
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C\1(=C(\N)/C)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C(/N)\C)/C(=O)CC1(C)C
• InChI: InChI=1S/C12H17NO4/c1-6(13)8-7(14)5-12(2,3)9(10(8)15)11(16)17-4/h9H,5,13H2,1-4H3/b8-6+
• InChIKey: YAVIOYHOSMCACF-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5E)-5-(1-aminoethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (5E)-5-(1-aminoethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164237614
• PubChem CID: 3116057

CALCULATED PROPERTIES

• Acid pKa: 9.330509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81090355
• LogD (pH = 7.4): 0.81281817
• Log P: 0.58460367
• Molar Refractivity: 62.8573 cm^3
• Polarizability: 23.967426 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds