1,4-dimethyl (1s,4s)-1,4-dibromocyclohexane-1,4-dicarboxylate

• ChemBase编号: 81530
• 分子式: C10H14Br2O4
• 平均质量: 358.02376
• 单一同位素质量: 355.92588293
• SMILES: O=C([C@]1(CC[C@](CC1)(C(=O)OC)Br)Br)OC
• Canonical SMILES: COC(=O)[C@]1(Br)CC[C@](CC1)(Br)C(=O)OC
• InChI: InChI=1S/C10H14Br2O4/c1-15-7(13)9(11)3-5-10(12,6-4-9)8(14)16-2/h3-6H2,1-2H3/t9-,10+
• InChIKey: VLXDXFLLOMQLFL-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl (1s,4s)-1,4-dibromocyclohexane-1,4-dicarboxylate
• IUPAC传统名: 1,4-dimethyl (1s,4s)-1,4-dibromocyclohexane-1,4-dicarboxylate
• 别名: dimethyl 1,4-dibromocyclohexane-1,4-dicarboxylate

登记号

• MDL号: MFCD00238835
• PubChem SID: 162068649
• PubChem CID: 2777422

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.678198
• LogD (pH = 7.4): 2.678198
• Log P: 2.678198
• 摩尔折射率: 64.801 cm^3
• 极化性: 25.937645 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true