1,3-diethyl 2-({4-[1,3-diethoxy-2-(2H3)methyl-1,3-dioxopropan-2-yl]phenyl}methyl)-2-methylpropanedioate

• ChemBase编号: 167334
• 分子式: C23H32O8
• 平均质量: 436.49538
• 单一同位素质量: 436.20971798
• SMILES: c1cc(ccc1C(C(=O)OCC)(C(=O)OCC)C)CC(C(=O)OCC)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)C(C(=O)OCC)(C(=O)OCC)C)C
• InChI: InChI=1S/C23H32O8/c1-7-28-18(24)22(5,19(25)29-8-2)15-16-11-13-17(14-12-16)23(6,20(26)30-9-3)21(27)31-10-4/h11-14H,7-10,15H2,1-6H3
• InChIKey: XEZLAQPYROJCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-({4-[1,3-diethoxy-2-(^2H₃)methyl-1,3-dioxopropan-2-yl]phenyl}methyl)-2-methylpropanedioate
• IUPAC传统名: 1,3-diethyl 2-({4-[1,3-diethoxy-2-(^2H₃)methyl-1,3-dioxopropan-2-yl]phenyl}methyl)-2-methylpropanedioate
• 别名: 2-[4-(2,2-Bis-ethoxycarbonyl-propyl)-phenyl]-2-methyl Malonic Acid Diethyl Ester-d3; [[4-[2-Ethoxy-1-(ethoxycarbonyl)-1-methyl-2-oxoethyl]phenyl]methyl]methyl-propanedioic Acid Diethyl Ester-d3; Diethyl 2-[4-(2,2-Dicarboethoxypropyl)phenyl]-2-methyl Malonate-d3

登记号

• PubChem SID: 162261467
• PubChem CID: 71316052

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2855053
• LogD (pH = 7.4): 4.2855053
• Log P: 4.2855053
• 摩尔折射率: 112.9304 cm^3
• 极化性: 44.75649 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform

安全信息

• 保存条件: Refrigerator