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

• ChemBase ID: 184660
• Molecular Formular: C22H37NO4
• Molecular Mass: 379.53348
• Monoisotopic Mass: 379.27225867
• SMILES: C\1(=C(\N)/CCCCCCCCCCC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CCCCCCCCCCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/N
• InChI: InChI=1S/C22H37NO4/c1-5-6-7-8-9-10-11-12-13-14-16(23)18-17(24)15-22(2,3)19(20(18)25)21(26)27-4/h19H,5-15,23H2,1-4H3/b18-16+
• InChIKey: COQNOQDDMTZOII-FBMGVBCBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240570
• PubChem CID: 6373725

CALCULATED PROPERTIES

• Acid pKa: 9.328974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.334137
• LogD (pH = 7.4): 5.3364353
• Log P: 5.108244
• Molar Refractivity: 108.7903 cm^3
• Polarizability: 42.32545 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds