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

• ChemBase编号: 173108
• 分子式: C15H18O5
• 平均质量: 278.30042
• 单一同位素质量: 278.11542368
• SMILES: c1cc(cc(c1)C=C(C(=O)OCC)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)C(=Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C15H18O5/c1-4-19-14(16)13(15(17)20-5-2)10-11-7-6-8-12(9-11)18-3/h6-10H,4-5H2,1-3H3
• InChIKey: IKPJWXIDYODYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-[(3-methoxyphenyl)methylidene]propanedioate
• IUPAC传统名: diethylmalonate,3-meo benzal
• 别名: Diethyl m-methoxybenzylidene malonate; NSC 637151; 2-[(3-Methoxyphenyl)methylene]-propanedioic Acid 1,3-Diethyl Ester

登记号

• CAS号: 6771-54-6
• PubChem SID: 164229018
• PubChem CID: 367430

理论计算性质

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0377288
• LogD (pH = 7.4): 3.0377288
• Log P: 3.0377288
• 摩尔折射率: 74.6328 cm^3
• 极化性: 28.956596 Å^3
• 极化表面积: 61.83 Å^2

分子性质

理化性质

• 溶解度: Ether; Ethyl Acetate; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M265925

Used in the preparation of rac Enterolactone (E558950).