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

• ChemBase编号: 182647
• 分子式: C12H17NO4
• 平均质量: 239.26768
• 单一同位素质量: 239.11575803
• SMILES: C\1(=C/NC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CN/C=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C12H17NO4/c1-12(2)5-8(14)7(6-13-3)10(15)9(12)11(16)17-4/h6,9,13H,5H2,1-4H3/b7-6-
• InChIKey: ZAQQQXVFSFKFHV-SREVYHEPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238557
• PubChem CID: 6375881

理论计算性质

• Acid pKa: 9.234582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1780877
• LogD (pH = 7.4): 1.1719183
• Log P: 0.9448447
• 摩尔折射率: 61.8128 cm^3
• 极化性: 23.967426 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds