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

• ChemBase编号: 184007
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: C\1(=C/N(C)C)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C\N(C)C)/C(=O)CC1(C)C
• InChI: InChI=1S/C13H19NO4/c1-13(2)6-9(15)8(7-14(3)4)11(16)10(13)12(17)18-5/h7,10H,6H2,1-5H3/b8-7-
• InChIKey: UWIXMVKVNGGLMI-FPLPWBNLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239917
• PubChem CID: 6371612

理论计算性质

• Acid pKa: 9.232748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5372095
• LogD (pH = 7.4): 1.5546116
• Log P: 1.3278927
• 摩尔折射率: 67.1075 cm^3
• 极化性: 25.797277 Å^3
• 极化表面积: 63.68 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

• 分类: Derivatives & analogs of Natural Compounds