tert-butyl 3-hydroxy-2,4-dimethyl-3-(propan-2-yl)pentanoate

• ChemBase编号: 85312
• 分子式: C14H28O3
• 平均质量: 244.37032
• 单一同位素质量: 244.20384476
• SMILES: O(C(=O)C(C(C(C)C)(C(C)C)O)C)C(C)(C)C
• Canonical SMILES: O=C(C(C(C(C)C)(C(C)C)O)C)OC(C)(C)C
• InChI: InChI=1S/C14H28O3/c1-9(2)14(16,10(3)4)11(5)12(15)17-13(6,7)8/h9-11,16H,1-8H3
• InChIKey: LAFRBXLKGGBMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-hydroxy-2,4-dimethyl-3-(propan-2-yl)pentanoate
• IUPAC传统名: tert-butyl 3-hydroxy-3-isopropyl-2,4-dimethylpentanoate
• 别名: tert-butyl 3-hydroxy-3-isopropyl-2,4-dimethylpentanoate

登记号

• MDL号: MFCD01571001
• PubChem SID: 162072428
• PubChem CID: 2795284

理论计算性质

• Acid pKa: 13.9526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.411401
• LogD (pH = 7.4): 3.411401
• Log P: 3.411401
• 摩尔折射率: 69.2427 cm^3
• 极化性: 27.897552 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true