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

• ChemBase ID: 182647
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C\1(=C/NC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CN/C=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C12H17NO4/c1-12(2)5-8(14)7(6-13-3)10(15)9(12)11(16)17-4/h6,9,13H,5H2,1-4H3/b7-6-
• InChIKey: ZAQQQXVFSFKFHV-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238557
• PubChem CID: 6375881

CALCULATED PROPERTIES

• Acid pKa: 9.234582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1780877
• LogD (pH = 7.4): 1.1719183
• Log P: 0.9448447
• Molar Refractivity: 61.8128 cm^3
• Polarizability: 23.967426 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds