tert-butyl 34-oxo-3,6,9,12,15,18,21-heptaoxa-33-thiapentatriacontanoate

• ChemBase编号: 163438
• 分子式: C31H60O10S
• 平均质量: 624.8671
• 单一同位素质量: 624.39071912
• SMILES: C(CCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)OC(C)(C)C)CSC(=O)C
• Canonical SMILES: CC(=O)SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H60O10S/c1-29(32)42-27-13-11-9-7-5-6-8-10-12-14-34-15-16-35-17-18-36-19-20-37-21-22-38-23-24-39-25-26-40-28-30(33)41-31(2,3)4/h5-28H2,1-4H3
• InChIKey: HVKKHGCWOGFSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 34-oxo-3,6,9,12,15,18,21-heptaoxa-33-thiapentatriacontanoate
• IUPAC传统名: tert-butyl 34-oxo-3,6,9,12,15,18,21-heptaoxa-33-thiapentatriacontanoate
• 别名: tert-Butyl-3,6,9,12,15,18,21-heptaoxa-34-keto-33-thiapentatriacontanoate; 34-Oxo-3,6,9,12,15,18,21-heptaoxa-33-thiapentatriacontanoic Acid 1,1-Dimethylethyl Ester

登记号

• CAS号: 887353-86-8
• PubChem SID: 162257573
• PubChem CID: 46783675

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 4.6117115
• LogD (pH = 7.4): 4.6117115
• Log P: 4.6117115
• 摩尔折射率: 167.4385 cm^3
• 极化性: 66.66735 Å^3
• 极化表面积: 107.98 Å^2
• 可自由旋转的化学键: 35
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Yellow Oil