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

• ChemBase编号: 184660
• 分子式: C22H37NO4
• 平均质量: 379.53348
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl (5E)-5-(1-aminododecylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl (5E)-5-(1-aminododecylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

登记号

• PubChem SID: 164240570
• PubChem CID: 6373725

理论计算性质

• Acid pKa: 9.328974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.334137
• LogD (pH = 7.4): 5.3364353
• Log P: 5.108244
• 摩尔折射率: 108.7903 cm^3
• 极化性: 42.32545 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds