[(3-methylbut-3-en-1-yl phosphonato)oxy]phosphonate

• ChemBase ID: 127908
• Molecular Formular: C5H9O7P2---
• Molecular Mass: 243.068282
• Monoisotopic Mass: 242.98235089
• SMILES: CC(=C)CCOP(=O)([O-])OP(=O)([O-])[O-]
• Canonical SMILES: CC(=C)CCOP(=O)(OP(=O)([O-])[O-])[O-]
• InChI: InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3
• InChIKey: NUHSROFQTUXZQQ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylbut-3-en-1-yl phosphonato)oxy]phosphonate
• IUPAC Traditional name: isopentenyl pyrophosphate
• Synonyms: Isopentenyl pyrophosphate

Database IDs

• CAS Number: 358-71-4
• PubChem SID: 162222225
• PubChem CID: 15983957
• CHEBI ID: 128769
• Chemspider ID: 13115335
• MeSH Name: isopentenyl+pyrophosphate
• Wikipedia Title: Isopentenyl_pyrophosphate

CALCULATED PROPERTIES

• Acid pKa: 1.7784543
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.1982236
• LogD (pH = 7.4): -4.834457
• Log P: 0.19933072
• Molar Refractivity: 44.8417 cm^3
• Polarizability: 19.12342 Å^3
• Polar Surface Area: 121.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true