1,5-diethyl 2,4-diacetyl-3-[4-(3-methylbutoxy)phenyl]pentanedioate

• ChemBase编号: 182708
• 分子式: C24H34O7
• 平均质量: 434.52256
• 单一同位素质量: 434.23045343
• SMILES: C(C(C(=O)OCC)C(=O)C)(C(C(=O)OCC)C(=O)C)c1ccc(cc1)OCCC(C)C
• Canonical SMILES: CCOC(=O)C(C(C(C(=O)OCC)C(=O)C)c1ccc(cc1)OCCC(C)C)C(=O)C
• InChI: InChI=1S/C24H34O7/c1-7-29-23(27)20(16(5)25)22(21(17(6)26)24(28)30-8-2)18-9-11-19(12-10-18)31-14-13-15(3)4/h9-12,15,20-22H,7-8,13-14H2,1-6H3
• InChIKey: ACWPHFJHVAZJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-diethyl 2,4-diacetyl-3-[4-(3-methylbutoxy)phenyl]pentanedioate
• IUPAC传统名: 1,5-diethyl 2,4-diacetyl-3-[4-(3-methylbutoxy)phenyl]pentanedioate

登记号

• PubChem SID: 164238618
• PubChem CID: 3095534

理论计算性质

• Acid pKa: 14.659249
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.520835
• LogD (pH = 7.4): 4.520835
• Log P: 4.054168
• 摩尔折射率: 116.388 cm^3
• 极化性: 45.857727 Å^3
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds