bis(2-methylbut-3-en-2-yl) ({bis[(2-methylbut-3-en-2-yl)oxy]phosphoryl}oxy)phosphonate

• ChemBase编号: 127087
• 分子式: C20H36O7P2
• 平均质量: 450.443162
• 单一同位素质量: 450.19362675
• SMILES: O=P(OP(=O)(OC(C)(C)C=C)OC(C)(C)C=C)(OC(C)(C)C=C)OC(C)(C)C=C
• Canonical SMILES: C=CC(OP(=O)(OP(=O)(OC(C=C)(C)C)OC(C=C)(C)C)OC(C=C)(C)C)(C)C
• InChI: InChI=1S/C20H36O7P2/c1-13-17(5,6)23-28(21,24-18(7,8)14-2)27-29(22,25-19(9,10)15-3)26-20(11,12)16-4/h13-16H,1-4H2,5-12H3
• InChIKey: WTLAYXVNIWTZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-methylbut-3-en-2-yl) ({bis[(2-methylbut-3-en-2-yl)oxy]phosphoryl}oxy)phosphonate
• IUPAC传统名: dimethylallyl pyrophosphate
• 别名: Dimethylallyl diphosphate; isoprenyl pyrophosphate; isoprenyl diphosphate; Dimethylallyl pyrophosphate

登记号

• CAS号: 358-72-5
• PubChem SID: 162221410
• PubChem CID: 23615348; 647
• Chemspider ID: 19951350
• 医学主题词(MeSH): 3,3-dimethylallyl+pyrophosphate
• 维基百科标题: Dimethylallyl_pyrophosphate

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7835464
• LogD (pH = 7.4): 5.7835464
• Log P: 5.7835464
• 摩尔折射率: 116.3328 cm^3
• 极化性: 46.671852 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false