1,4-diethyl 2-{[(1-ethoxy-1-oxopropan-2-yl)oxy]methylidene}butanedioate

• ChemBase编号: 83509
• 分子式: C14H22O7
• 平均质量: 302.32028
• 单一同位素质量: 302.13655304
• SMILES: O(/C=C(/C(=O)OCC)\CC(=O)OCC)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C/C(=C\OC(C(=O)OCC)C)/C(=O)OCC
• InChI: InChI=1S/C14H22O7/c1-5-18-12(15)8-11(14(17)20-7-3)9-21-10(4)13(16)19-6-2/h9-10H,5-8H2,1-4H3
• InChIKey: VVPIGYHYRZAICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diethyl 2-{[(1-ethoxy-1-oxopropan-2-yl)oxy]methylidene}butanedioate
• IUPAC传统名: 1,4-diethyl 2-{[(1-ethoxy-1-oxopropan-2-yl)oxy]methylidene}butanedioate
• 别名: diethyl 2-[(2-ethoxy-1-methyl-2-oxoethoxy)methylidene]succinate

登记号

• MDL号: MFCD02682077
• PubChem SID: 162070627
• PubChem CID: 44118963

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3634266
• LogD (pH = 7.4): 1.3634266
• Log P: 1.3634266
• 摩尔折射率: 73.7754 cm^3
• 极化性: 29.392296 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true