4-(3-hydroxy-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-2-yl)butanoic acid

• ChemBase编号: 103722
• 分子式: C22H43NO4
• 平均质量: 385.58112
• 单一同位素质量: 385.31920886
• SMILES: CCCCCCCCCCCCCC1(CCCC(=O)O)OCC(C)(C)N1O
• Canonical SMILES: CCCCCCCCCCCCCC1(CCCC(=O)O)OCC(N1O)(C)C
• InChI: InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(18-15-16-20(24)25)23(26)21(2,3)19-27-22/h26H,4-19H2,1-3H3,(H,24,25)
• InChIKey: CJYIFEMDKHNCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-2-yl)butanoic acid
• IUPAC传统名: 4-(3-hydroxy-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-2-yl)butanoic acid
• 别名: 2-(3-carboxypropyl)-4,4-dimethyl-2-tridecyl-3-oxazolidinyloxy; 5-DOXYLSTEARIC ACID

登记号

• CAS号: 29545-48-0
• PubChem SID: 162090429
• PubChem CID: 4420283

理论计算性质

• Acid pKa: 4.6150556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.2873507
• LogD (pH = 7.4): 3.5107749
• Log P: 6.224519
• 摩尔折射率: 109.6791 cm^3
• 极化性: 43.867626 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 51 - 53°C

安全信息

• 保存条件: 0°C