4-(heptyloxy)phenyl 4-[(1s,4r*)-4-pentylcyclohexyl]benzoate

• ChemBase编号: 797079
• 分子式: C31H44O3
• 平均质量: 464.67926
• 单一同位素质量: 464.32904527
• SMILES: c1(C(=O)Oc2ccc(cc2)OCCCCCCC)ccc(cc1)[C@@H]1CC[C@H](CC1)CCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)OC(=O)c1ccc(cc1)[C@@H]1CC[C@H](CC1)CCCCC
• InChI: InChI=1S/C31H44O3/c1-3-5-7-8-10-24-33-29-20-22-30(23-21-29)34-31(32)28-18-16-27(17-19-28)26-14-12-25(13-15-26)11-9-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3/t25-,26-
• InChIKey: VEVLKNQODQPWJT-DIVCQZSQSA-N

名称和登记号

名称

• IUPAC标准名: 4-(heptyloxy)phenyl 4-[(1s,4r*)-4-pentylcyclohexyl]benzoate
• IUPAC传统名: 4-(heptyloxy)phenyl 4-[(1s,4r*)-4-pentylcyclohexyl]benzoate
• 别名: 4-(Heptyloxy)phenyl 4-(trans-4-pentylcyclohexyl)benzoate

登记号

• CAS号: 84601-02-5

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 10.314898
• LogD (pH = 7.4): 10.314898
• Log P: 10.314898
• 摩尔折射率: 141.1449 cm^3
• 极化性: 55.535954 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%