3-hydroxy-2-(hydroxymethyl)-2-methylpropyl octadecanoate

• ChemBase编号: 111483
• 分子式: C23H46O4
• 平均质量: 386.60894
• 单一同位素质量: 386.33960995
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C)(CO)CO
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)C
• InChI: InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)27-21-23(2,19-24)20-25/h24-25H,3-21H2,1-2H3
• InChIKey: XVKLFAFJGQHUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-(hydroxymethyl)-2-methylpropyl octadecanoate
• IUPAC传统名: 3-hydroxy-2-(hydroxymethyl)-2-methylpropyl octadecanoate
• 别名: TRIMETHYLOLETHANE STEARATE

登记号

• PubChem SID: 162106576
• PubChem CID: 6455786

理论计算性质

• Acid pKa: 14.676017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.352376
• LogD (pH = 7.4): 6.352376
• Log P: 6.352376
• 摩尔折射率: 112.7464 cm^3
• 极化性: 45.093105 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05219457

MP Biomedicals Rare Chemical collection