5-(4-chlorophenoxy)pentyl cyclobutanecarboxylate

• ChemBase编号: 85128
• 分子式: C16H21ClO3
• 平均质量: 296.78914
• 单一同位素质量: 296.11792221
• SMILES: O=C(C1CCC1)OCCCCCOc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OCCCCCOC(=O)C1CCC1
• InChI: InChI=1S/C16H21ClO3/c17-14-7-9-15(10-8-14)19-11-2-1-3-12-20-16(18)13-5-4-6-13/h7-10,13H,1-6,11-12H2
• InChIKey: ZCIDMSSFEWRQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenoxy)pentyl cyclobutanecarboxylate
• IUPAC传统名: 5-(4-chlorophenoxy)pentyl cyclobutanecarboxylate
• 别名: 5-(4-chlorophenoxy)pentyl cyclobutane-1-carboxylate

登记号

• MDL号: MFCD00277829
• PubChem SID: 162072244
• PubChem CID: 2795154

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4168987
• LogD (pH = 7.4): 4.4168987
• Log P: 4.4168987
• 摩尔折射率: 78.881 cm^3
• 极化性: 31.324091 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true