1,3-diethyl 2-[(4-hydroxyphenyl)methylidene]propanedioate

• ChemBase编号: 120424
• 分子式: C14H16O5
• 平均质量: 264.27384
• 单一同位素质量: 264.09977361
• SMILES: C(=Cc1ccc(cc1)O)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=Cc1ccc(cc1)O)C(=O)OCC
• InChI: InChI=1S/C14H16O5/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9,15H,3-4H2,1-2H3
• InChIKey: UEOXKWFFLGYVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-[(4-hydroxyphenyl)methylidene]propanedioate
• IUPAC传统名: 1,3-diethyl 2-[(4-hydroxyphenyl)methylidene]propanedioate
• 别名: diethyl 2-(4-hydroxybenzylidene)malonate

登记号

• PubChem SID: 162214777
• PubChem CID: 576572

理论计算性质

• Acid pKa: 9.240892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8917563
• LogD (pH = 7.4): 2.8856528
• Log P: 2.8918347
• 摩尔折射率: 70.1505 cm^3
• 极化性: 27.051605 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true