2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]acetic acid

• ChemBase编号: 312218
• 分子式: C16H22O3
• 平均质量: 262.34408
• 单一同位素质量: 262.15689456
• SMILES: C1(c2c(C)cccc2)(CC(=O)O)CC(OCC1)(C)C
• Canonical SMILES: OC(=O)CC1(CCOC(C1)(C)C)c1ccccc1C
• InChI: InChI=1S/C16H22O3/c1-12-6-4-5-7-13(12)16(10-14(17)18)8-9-19-15(2,3)11-16/h4-7H,8-11H2,1-3H3,(H,17,18)
• InChIKey: FEWSPNWWSCIPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]acetic acid
• IUPAC传统名: [2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]acetic acid
• 别名: [2,2-dimethyl-4-(2-methylphenyl)tetrahydro-2H-pyran-4-yl]acetic acid

登记号

• CAS号: 915893-84-4
• MDL号: MFCD08691859

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2355535
• LogD (pH = 7.4): 0.46003124
• Log P: 3.0306857
• 摩尔折射率: 74.6378 cm^3
• 极化性: 29.136843 Å^3
• 极化表面积: 46.53 Å^2