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

• ChemBase ID: 98989
• Molecular Formular: C10H5F15O3
• Molecular Mass: 458.120948
• Monoisotopic Mass: 457.99991732
• SMILES: O(C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: CCOC(=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/C10H5F15O3/c1-2-27-3(26)4(11,12)5(13,14)6(15,16)10(24,25)28-7(17,8(18,19)20)9(21,22)23/h2H2,1H3
• InChIKey: JKIBXEUXUXYAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105222
• PubChem CID: 45075718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.900286
• LogD (pH = 7.4): 5.900286
• Log P: 5.900286
• Molar Refractivity: 53.9909 cm^3
• Polarizability: 20.875244 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant