ethyl 2-(4-hydroxy-2,2-dimethyloxan-4-yl)acetate

• ChemBase编号: 188202
• 分子式: C11H20O4
• 平均质量: 216.2741
• 单一同位素质量: 216.13615912
• SMILES: C1(CC(=O)OCC)(CC(OCC1)(C)C)O
• Canonical SMILES: CCOC(=O)CC1(O)CCOC(C1)(C)C
• InChI: InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3
• InChIKey: XVUNXYZHZYCXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-hydroxy-2,2-dimethyloxan-4-yl)acetate
• IUPAC传统名: ethyl 2-(4-hydroxy-2,2-dimethyloxan-4-yl)acetate

登记号

• PubChem SID: 164244112
• PubChem CID: 2861832

理论计算性质

• Acid pKa: 14.342343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2812275
• LogD (pH = 7.4): 0.28122744
• Log P: 0.2812275
• 摩尔折射率: 55.9851 cm^3
• 极化性: 22.379038 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds