1,2-dimethyl 3-hydroxy-6-(4-methoxyphenyl)benzene-1,2-dicarboxylate

• ChemBase编号: 202161
• 分子式: C17H16O6
• 平均质量: 316.30534
• 单一同位素质量: 316.09468823
• SMILES: c1(c(C(=O)OC)c(ccc1c1ccc(cc1)OC)O)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(c1C(=O)OC)C(=O)OC)O
• InChI: InChI=1S/C17H16O6/c1-21-11-6-4-10(5-7-11)12-8-9-13(18)15(17(20)23-3)14(12)16(19)22-2/h4-9,18H,1-3H3
• InChIKey: YCJGBWAHHJYBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl 3-hydroxy-6-(4-methoxyphenyl)benzene-1,2-dicarboxylate
• IUPAC传统名: 1,2-dimethyl 3-hydroxy-6-(4-methoxyphenyl)phthalate

登记号

• PubChem SID: 164258071
• PubChem CID: 745895

理论计算性质

• Acid pKa: 9.696984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8161612
• LogD (pH = 7.4): 3.8140206
• Log P: 3.8161886
• 摩尔折射率: 83.6889 cm^3
• 极化性: 33.244633 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 6
• 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