1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane

C9F20O — CID 12596614

IUPAC1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9F20O/c10-1(11,2(12,13)6(20,21)22)4(16,17)8(26,27)30-9(28,29)5(18,19)3(14,15)7(23,24)25
InChIKeyPKICSMGULRSLJG-UHFFFAOYSA-N
MW504.06 g/mol
LogP6.49
Rot. Bonds7

About 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane

1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane (PubChem CID 12596614) has the molecular formula C9F20O and a molecular weight of 504.06 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane
PubChem CID12596614
Molecular FormulaC9F20O
Molecular Weight504.06 g/mol
Exact Mass503.96
IUPAC Name1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9F20O/c10-1(11,2(12,13)6(20,21)22)4(16,17)8(26,27)30-9(28,29)5(18,19)3(14,15)7(23,24)25
InChIKeyPKICSMGULRSLJG-UHFFFAOYSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.06
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane (CID 12596614) is 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane?
The InChIKey is PKICSMGULRSLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F20O/c10-1(11,2(12,13)6(20,21)22)4(16,17)8(26,27)30-9(28,29)5(18,19)3(14,15)7(23,24)25.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane?
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane has a molecular weight of 504.06 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane is sourced from PubChem (CID 12596614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).