1,4-diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate

• ChemBase编号: 74001
• 分子式: C14H18O6
• 平均质量: 282.28912
• 单一同位素质量: 282.1103383
• SMILES: O=C1CC2(C(=O)OCC)C(=O)CC1(CC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12CCC(C(=O)C1)(CC2=O)C(=O)OCC
• InChI: InChI=1S/C14H18O6/c1-3-19-11(17)13-5-6-14(8-9(13)15,10(16)7-13)12(18)20-4-2/h3-8H2,1-2H3
• InChIKey: ZRMZQKZRZQCGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate
• IUPAC传统名: 1,4-diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate
• 别名: 1,4-diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate; Diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate

登记号

• CAS号: 843-59-4
• MDL号: MFCD00213759
• PubChem SID: 162038920
• PubChem CID: 300816

理论计算性质

• Acid pKa: 13.292091
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.432041
• LogD (pH = 7.4): 1.4320405
• Log P: 1.432041
• 摩尔折射率: 67.7074 cm^3
• 极化性: 26.87828 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 108-110°C; 111 - 113°C
• 疏水性(logP): 0.88

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%; 95+%; 98%