1,3-diethyl 2-(2-methylprop-2-en-1-yl)propanedioate

• ChemBase编号: 80401
• 分子式: C11H18O4
• 平均质量: 214.25822
• 单一同位素质量: 214.12050906
• SMILES: O=C(C(C(=O)OCC)CC(=C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CC(=C)C
• InChI: InChI=1S/C11H18O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h9H,3,5-7H2,1-2,4H3
• InChIKey: XHPMGAMKZRNIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-(2-methylprop-2-en-1-yl)propanedioate
• IUPAC传统名: 1,3-diethyl 2-(2-methylprop-2-en-1-yl)propanedioate
• 别名: diethyl 2-(2-methylallyl)malonate

登记号

• MDL号: MFCD00663464
• PubChem SID: 162067521
• PubChem CID: 240540

理论计算性质

• Acid pKa: 8.328349
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0451446
• LogD (pH = 7.4): 1.9977736
• Log P: 2.0457838
• 摩尔折射率: 56.1258 cm^3
• 极化性: 22.306496 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true