bis(butanoyloxy)phosphoryl butanoate

• ChemBase ID: 126298
• Molecular Formular: C12H21O7P
• Molecular Mass: 308.264701
• Monoisotopic Mass: 308.10248964
• SMILES: O=C(OP(=O)(OC(=O)CCC)OC(=O)CCC)CCC
• Canonical SMILES: CCCC(=O)OP(=O)(OC(=O)CCC)OC(=O)CCC
• InChI: InChI=1S/C12H21O7P/c1-4-7-10(13)17-20(16,18-11(14)8-5-2)19-12(15)9-6-3/h4-9H2,1-3H3
• InChIKey: SDPAWCIKJKIBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(butanoyloxy)phosphoryl butanoate
• IUPAC Traditional name: butyryl phosphate
• Synonyms: Butanoyl dihydrogen phosphate; Butyryl phosphate

Database IDs

• CAS Number: 4378-06-7
• PubChem SID: 162220637
• PubChem CID: 266; 23615252
• Chemspider ID: 19951180
• Wikipedia Title: Butyryl_phosphate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8438885
• LogD (pH = 7.4): 2.8438885
• Log P: 2.8438885
• Molar Refractivity: 69.7901 cm^3
• Polarizability: 28.624647 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true