ethyl (2Z)-2-[(4-fluorophenyl)methylidene]-4-(2H3)methyl-3-oxo(5,5,5-2H3)pentanoate

• ChemBase编号: 168577
• 分子式: C15H17FO3
• 平均质量: 264.2920832
• 单一同位素质量: 264.11617262
• SMILES: c1(ccc(cc1)/C=C(/C(=O)C(C)C)\C(=O)OCC)F
• Canonical SMILES: CCOC(=O)/C(=C\c1ccc(cc1)F)/C(=O)C(C)C
• InChI: InChI=1S/C15H17FO3/c1-4-19-15(18)13(14(17)10(2)3)9-11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3/b13-9-
• InChIKey: LOQOYHQUQSXJCE-LCYFTJDESA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2Z)-2-[(4-fluorophenyl)methylidene]-4-(^2H₃)methyl-3-oxo(5,5,5-^2H₃)pentanoate
• IUPAC传统名: ethyl (2Z)-2-[(4-fluorophenyl)methylidene]-4-(^2H₃)methyl-3-oxo(5,5,5-^2H₃)pentanoate
• 别名: 2-[(4-Fluorophenyl)methylene]-4-methyl-3-oxo-pentanoic Acid Ethyl Ester-d6; Ethyl 3-(4-Fluorophenyl)-2-(2-methylpropionyl)propenoate-d6

登记号

• CAS号: 1185241-64-8
• PubChem SID: 162262709
• PubChem CID: 45039207

理论计算性质

• Acid pKa: 19.529268
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1752143
• LogD (pH = 7.4): 4.1752143
• Log P: 4.1752143
• 摩尔折射率: 71.6208 cm^3
• 极化性: 27.240833 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Diethyl Ether; Ethyl Acetate; Hexane
• 外观: Light Yellowish Liquid