1,5-bis(4-methoxyphenyl)-2-(2-methylprop-1-en-1-yl)-3-(propan-2-yl)pentane-1,5-dione

• ChemBase编号: 190161
• 分子式: C26H32O4
• 平均质量: 408.52988
• 单一同位素质量: 408.2300595
• SMILES: C(C(=O)c1ccc(cc1)OC)(C(CC(=O)c1ccc(cc1)OC)C(C)C)C=C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(C(C(=O)c1ccc(cc1)OC)C=C(C)C)C(C)C
• InChI: InChI=1S/C26H32O4/c1-17(2)15-24(26(28)20-9-13-22(30-6)14-10-20)23(18(3)4)16-25(27)19-7-11-21(29-5)12-8-19/h7-15,18,23-24H,16H2,1-6H3
• InChIKey: AONJIZKDDQFWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-bis(4-methoxyphenyl)-2-(2-methylprop-1-en-1-yl)-3-(propan-2-yl)pentane-1,5-dione
• IUPAC传统名: 3-isopropyl-1,5-bis(4-methoxyphenyl)-2-(2-methylprop-1-en-1-yl)pentane-1,5-dione

登记号

• PubChem SID: 164246071
• PubChem CID: 584753

理论计算性质

• Acid pKa: 15.346951
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5713916
• LogD (pH = 7.4): 5.5713916
• Log P: 5.5713916
• 摩尔折射率: 121.5719 cm^3
• 极化性: 46.927757 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds