(2R)-6-methoxy-2,6-dimethylheptanoic acid

• ChemBase编号: 310578
• 分子式: C10H20O3
• 平均质量: 188.264
• 单一同位素质量: 188.1412445
• SMILES: C(=O)([C@@H](CCCC(OC)(C)C)C)O
• Canonical SMILES: COC(CCC[C@H](C(=O)O)C)(C)C
• InChI: InChI=1S/C10H20O3/c1-8(9(11)12)6-5-7-10(2,3)13-4/h8H,5-7H2,1-4H3,(H,11,12)/t8-/m1/s1
• InChIKey: DGMCFAZBBFTYKK-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-6-methoxy-2,6-dimethylheptanoic acid
• IUPAC传统名: (2R)-6-methoxy-2,6-dimethylheptanoic acid
• 别名: (2R)-6-methoxy-2,6-dimethylheptanoic acid

登记号

• MDL号: MFCD00541049

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5931921
• LogD (pH = 7.4): -0.16745012
• Log P: 2.257482
• 摩尔折射率: 51.385 cm^3
• 极化性: 20.36385 Å^3
• 极化表面积: 46.53 Å^2