propyl 2,2,3,3,4,4,5,5-octafluoro-5-[(heptafluoropropan-2-yl)oxy]pentanoate

• ChemBase ID: 98990
• Molecular Formular: C11H7F15O3
• Molecular Mass: 472.147528
• Monoisotopic Mass: 472.01556738
• SMILES: O(C(C(C(C(C(=O)OCCC)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: CCCOC(=O)C(C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H7F15O3/c1-2-3-28-4(27)5(12,13)6(14,15)7(16,17)11(25,26)29-8(18,9(19,20)21)10(22,23)24/h2-3H2,1H3
• InChIKey: PWGBZBDTQADSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2,2,3,3,4,4,5,5-octafluoro-5-[(heptafluoropropan-2-yl)oxy]pentanoate
• IUPAC Traditional name: propyl 2,2,3,3,4,4,5,5-octafluoro-5-[(heptafluoropropan-2-yl)oxy]pentanoate
• Synonyms: Propyl 5-(heptafluoroisopropoxy)octafluoropentanoate; Propyl perfluoro-7-methyl-6-oxaoctanoate

Database IDs

• PubChem SID: 162105210
• PubChem CID: 45075734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4228086
• LogD (pH = 7.4): 6.4228086
• Log P: 6.4228086
• Molar Refractivity: 58.5149 cm^3
• Polarizability: 22.485126 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant