1,5-dimethyl 3-(cyanomethylidene)pentanedioate

• ChemBase编号: 111771
• 分子式: C9H11NO4
• 平均质量: 197.18794
• 单一同位素质量: 197.06880784
• SMILES: COC(=O)CC(=CC#N)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=CC#N)CC(=O)OC
• InChI: InChI=1S/C9H11NO4/c1-13-8(11)5-7(3-4-10)6-9(12)14-2/h3H,5-6H2,1-2H3
• InChIKey: WMDNNIMWXQUULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl 3-(cyanomethylidene)pentanedioate
• IUPAC传统名: 1,5-dimethyl 3-(cyanomethylidene)pentanedioate
• 别名: DIMETHYL β-(CYANOMETHYLENE)GLUTARATE

登记号

• CAS号: 1709-25-7
• PubChem SID: 162096634
• PubChem CID: 254955

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.071999
• LogD (pH = 7.4): -0.071999
• Log P: -0.071999
• 摩尔折射率: 48.2972 cm^3
• 极化性: 18.544376 Å^3
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05220872

MP Biomedicals Rare Chemical collection