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

• ChemBase ID: 184007
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: C\1(=C/N(C)C)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C\N(C)C)/C(=O)CC1(C)C
• InChI: InChI=1S/C13H19NO4/c1-13(2)6-9(15)8(7-14(3)4)11(16)10(13)12(17)18-5/h7,10H,6H2,1-5H3/b8-7-
• InChIKey: UWIXMVKVNGGLMI-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239917
• PubChem CID: 6371612

CALCULATED PROPERTIES

• Acid pKa: 9.232748
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5372095
• LogD (pH = 7.4): 1.5546116
• Log P: 1.3278927
• Molar Refractivity: 67.1075 cm^3
• Polarizability: 25.797277 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds