methyl 10,11-dihydroxyoctadecanoate

• ChemBase编号: 111762
• 分子式: C19H38O4
• 平均质量: 330.50262
• 单一同位素质量: 330.2770097
• SMILES: CCCCCCCC(O)C(O)CCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCC(C(CCCCCCCCC(=O)OC)O)O
• InChI: InChI=1S/C19H38O4/c1-3-4-5-8-11-14-17(20)18(21)15-12-9-6-7-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3
• InChIKey: DXLUZOBGEVOOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 10,11-dihydroxyoctadecanoate
• IUPAC传统名: methyl 10,11-dihydroxyoctadecanoate
• 别名: METHYL-10,11-DIHYDROXYSTEARATE

登记号

• PubChem SID: 162106593
• PubChem CID: 44135626

理论计算性质

• Acid pKa: 13.909717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.829992
• LogD (pH = 7.4): 4.829992
• Log P: 4.829992
• 摩尔折射率: 94.0857 cm^3
• 极化性: 37.725845 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05220830

MP Biomedicals Rare Chemical collection