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

• ChemBase编号: 184484
• 分子式: C15H23NO4
• 平均质量: 281.34742
• 单一同位素质量: 281.16270822
• SMILES: C\1(=C(\NC)/CCC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/NC
• InChI: InChI=1S/C15H23NO4/c1-6-7-9(16-4)11-10(17)8-15(2,3)12(13(11)18)14(19)20-5/h12,16H,6-8H2,1-5H3/b11-9+
• InChIKey: PJMISTFPYFFOIW-PKNBQFBNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240394
• PubChem CID: 2834738

理论计算性质

• Acid pKa: 9.327109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.217516
• LogD (pH = 7.4): 2.2125425
• Log P: 1.9842751
• 摩尔折射率: 76.7569 cm^3
• 极化性: 29.46241 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5
• 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