ethyl 3-(2,2-dimethyloxan-4-yl)-3-hydroxy-2-methylpropanoate

• ChemBase编号: 199709
• 分子式: C13H24O4
• 平均质量: 244.32726
• 单一同位素质量: 244.16745925
• SMILES: C(C(=O)OCC)(C(C1CC(OCC1)(C)C)O)C
• Canonical SMILES: CCOC(=O)C(C(C1CCOC(C1)(C)C)O)C
• InChI: InChI=1S/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3
• InChIKey: FZFOOMUZELIHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2,2-dimethyloxan-4-yl)-3-hydroxy-2-methylpropanoate
• IUPAC传统名: ethyl 3-(2,2-dimethyloxan-4-yl)-3-hydroxy-2-methylpropanoate

登记号

• PubChem SID: 164255619
• PubChem CID: 3815371

理论计算性质

• Acid pKa: 14.437006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4208128
• LogD (pH = 7.4): 1.4208128
• Log P: 1.4208128
• 摩尔折射率: 65.1582 cm^3
• 极化性: 26.04458 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 5
• 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