1,3-diethyl 2-(4-ethoxyphenyl)-2-ethylpropanedioate

• ChemBase编号: 167340
• 分子式: C17H24O5
• 平均质量: 308.36946
• 单一同位素质量: 308.16237387
• SMILES: c1(ccc(cc1)OCC)C(CC)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(C(=O)OCC)(C(=O)OCC)CC
• InChI: InChI=1S/C17H24O5/c1-5-17(15(18)21-7-3,16(19)22-8-4)13-9-11-14(12-10-13)20-6-2/h9-12H,5-8H2,1-4H3
• InChIKey: VJYAJCZEUGCPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-(4-ethoxyphenyl)-2-ethylpropanedioate
• IUPAC传统名: 1,3-diethyl 2-(4-ethoxyphenyl)-2-ethylpropanedioate
• 别名: 2-(4-Ethoxyphenyl)-2-ethyl-propanedioic Acid 1,3-Diethyl Ester; Diethyl 4-Ethoxyphenylethylmalonate

登记号

• CAS号: 55784-11-7
• PubChem SID: 162261473
• PubChem CID: 12199202

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5507967
• LogD (pH = 7.4): 3.5507967
• Log P: 3.5507967
• 摩尔折射率: 83.0065 cm^3
• 极化性: 32.800865 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Pale-Yellow Oil