2,3-dimethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

• ChemBase编号: 107258
• 分子式: C11H12O4
• 平均质量: 208.21058
• 单一同位素质量: 208.07355886
• SMILES: COC(=O)C1=C(C2CC1C=C2)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C(=O)OC)C2CC1C=C2
• InChI: InChI=1S/C11H12O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-7H,5H2,1-2H3
• InChIKey: WFKWXJMEUOLYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• IUPAC传统名: 2,3-dimethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• 别名: DIMETHYL BICYCLO[2,2,1]2,5-HEPTADIENE-2,3-DICARBOXYLATE

登记号

• CAS号: 947-57-9
• PubChem SID: 162093176
• PubChem CID: 136763

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2378749
• LogD (pH = 7.4): 1.2378749
• Log P: 1.2378749
• 摩尔折射率: 54.0698 cm^3
• 极化性: 20.628986 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05203081

MP Biomedicals Rare Chemical collection