methyl 2-{4-[bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]phenoxy}acetate

• ChemBase编号: 180742
• 分子式: C26H32O7
• 平均质量: 456.52808
• 单一同位素质量: 456.21480336
• SMILES: C1(C(C2C(=O)CC(CC2=O)(C)C)c2ccc(OCC(=O)OC)cc2)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: COC(=O)COc1ccc(cc1)C(C1C(=O)CC(CC1=O)(C)C)C1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C26H32O7/c1-25(2)10-17(27)23(18(28)11-25)22(24-19(29)12-26(3,4)13-20(24)30)15-6-8-16(9-7-15)33-14-21(31)32-5/h6-9,22-24H,10-14H2,1-5H3
• InChIKey: CXEIWWXPQRZSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]phenoxy}acetate
• IUPAC传统名: methyl 2-{4-[bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]phenoxy}acetate

登记号

• PubChem SID: 164236652
• PubChem CID: 3713164

理论计算性质

• Acid pKa: 12.567714
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8806612
• LogD (pH = 7.4): 3.8806584
• Log P: 3.8806615
• 摩尔折射率: 120.6349 cm^3
• 极化性: 47.47507 Å^3
• 极化表面积: 103.81 Å^2
• 可自由旋转的化学键: 7
• 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