1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one

C17F34O5 — CID 22750746

About 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one

1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one (PubChem CID 22750746) has the molecular formula C17F34O5 and a molecular weight of 930.11 g/mol. Its IUPAC name is 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one.

Molecular Properties

• Compound Name: 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one
• PubChem CID: 22750746
• Molecular Formula: C17F34O5
• Molecular Weight: 930.11 g/mol
• Exact Mass: 929.92
• IUPAC Name: 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one
• SMILES: O=C(C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17F34O5/c18-2(8(26,27)28,53-16(48,49)6(24,12(38,39)40)55-14(44,45)4(20,21)10(32,33)34)1(52)3(19,9(29,30)31)54-17(50,51)7(25,13(41,42)43)56-15(46,47)5(22,23)11(35,36)37
• InChIKey: DTZBWSNROLAEIW-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.11
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one?

The IUPAC name of 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one (CID 22750746) is 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one.

What is the SMILES notation for 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one?

The canonical SMILES for 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one is O=C(C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one?

The InChIKey is DTZBWSNROLAEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17F34O5/c18-2(8(26,27)28,53-16(48,49)6(24,12(38,39)40)55-14(44,45)4(20,21)10(32,33)34)1(52)3(19,9(29,30)31)54-17(50,51)7(25,13(41,42)43)56-15(46,47)5(22,23)11(35,36)37.

What are the key properties of 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one?

1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one has a molecular weight of 930.11 g/mol, XLogP of 10.30, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one is sourced from PubChem (CID 22750746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).