4-ethyl 4-methyl oxane-4,4-dicarboxylate

• ChemBase编号: 121813
• 分子式: C10H16O5
• 平均质量: 216.23104
• 单一同位素质量: 216.09977361
• SMILES: C1(C(=O)OC)(C(=O)OCC)CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCOCC1)C(=O)OC
• InChI: InChI=1S/C10H16O5/c1-3-15-9(12)10(8(11)13-2)4-6-14-7-5-10/h3-7H2,1-2H3
• InChIKey: LYPPWDCYVXXXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl 4-methyl oxane-4,4-dicarboxylate
• IUPAC传统名: 4-ethyl 4-methyl oxane-4,4-dicarboxylate
• 别名: 4-ethyl 4-methyl dihydro-2H-pyran-4,4(3H)-dicarboxylate

登记号

• PubChem SID: 162216166
• PubChem CID: 4914690

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.593963
• LogD (pH = 7.4): 0.593963
• Log P: 0.593963
• 摩尔折射率: 51.8994 cm^3
• 极化性: 20.755764 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true