2-(4-{4-[4-(1,2-dicarboxyethyl)phenoxy]butoxy}phenyl)butanedioic acid

• ChemBase编号: 181215
• 分子式: C24H26O10
• 平均质量: 474.45724
• 单一同位素质量: 474.15259703
• SMILES: C(=O)(C(CC(=O)O)c1ccc(cc1)OCCCCOc1ccc(C(C(=O)O)CC(=O)O)cc1)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)OCCCCOc1ccc(cc1)C(C(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C24H26O10/c25-21(26)13-19(23(29)30)15-3-7-17(8-4-15)33-11-1-2-12-34-18-9-5-16(6-10-18)20(24(31)32)14-22(27)28/h3-10,19-20H,1-2,11-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
• InChIKey: BECUWYXLSJSOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[4-(1,2-dicarboxyethyl)phenoxy]butoxy}phenyl)butanedioic acid
• IUPAC传统名: 2-(4-{4-[4-(1,2-dicarboxyethyl)phenoxy]butoxy}phenyl)butanedioic acid

登记号

• PubChem SID: 164237125
• PubChem CID: 3105283

理论计算性质

• Acid pKa: 3.501714
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -1.5864754
• LogD (pH = 7.4): -8.096503
• Log P: 2.6470695
• 摩尔折射率: 116.8804 cm^3
• 极化性: 45.597397 Å^3
• 极化表面积: 167.66 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