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

• ChemBase编号: 181704
• 分子式: C12H17NO4
• 平均质量: 239.26768
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

• PubChem SID: 164237614
• PubChem CID: 3116057

理论计算性质

• Acid pKa: 9.330509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81090355
• LogD (pH = 7.4): 0.81281817
• Log P: 0.58460367
• 摩尔折射率: 62.8573 cm^3
• 极化性: 23.967426 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds