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

• ChemBase ID: 127087
• Molecular Formular: C20H36O7P2
• Molecular Mass: 450.443162
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-methylbut-3-en-2-yl) ({bis[(2-methylbut-3-en-2-yl)oxy]phosphoryl}oxy)phosphonate
• IUPAC Traditional name: dimethylallyl pyrophosphate
• Synonyms: Dimethylallyl diphosphate; isoprenyl pyrophosphate; isoprenyl diphosphate; Dimethylallyl pyrophosphate

Database IDs

• CAS Number: 358-72-5
• PubChem SID: 162221410
• PubChem CID: 647; 23615348
• Chemspider ID: 19951350
• MeSH Name: 3,3-dimethylallyl+pyrophosphate
• Wikipedia Title: Dimethylallyl_pyrophosphate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7835464
• LogD (pH = 7.4): 5.7835464
• Log P: 5.7835464
• Molar Refractivity: 116.3328 cm^3
• Polarizability: 46.671852 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false