1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane

C13H13F15O2 — CID 121290361

IUPAC1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane
SMILESCCC(C)OC(F)(F)C(F)(F)C(F)(F)C(C)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F15O2/c1-4-5(2)29-12(25,26)8(16,17)7(14,15)6(3)30-13(27,28)10(20,21)9(18,19)11(22,23)24/h5-6H,4H2,1-3H3
InChIKeyYYVXIFOINJGVSE-UHFFFAOYSA-N
MW486.22 g/mol
LogP6.50
Rot. Bonds10

About 1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane

1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane (PubChem CID 121290361) has the molecular formula C13H13F15O2 and a molecular weight of 486.22 g/mol. Its IUPAC name is 1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane.

Molecular Properties

Compound Name1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane
PubChem CID121290361
Molecular FormulaC13H13F15O2
Molecular Weight486.22 g/mol
Exact Mass486.07
IUPAC Name1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane
SMILESCCC(C)OC(F)(F)C(F)(F)C(F)(F)C(C)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F15O2/c1-4-5(2)29-12(25,26)8(16,17)7(14,15)6(3)30-13(27,28)10(20,21)9(18,19)11(22,23)24/h5-6H,4H2,1-3H3
InChIKeyYYVXIFOINJGVSE-UHFFFAOYSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.22
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane?
The IUPAC name of 1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane (CID 121290361) is 1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane.
What is the SMILES notation for 1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane?
The canonical SMILES for 1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane is CCC(C)OC(F)(F)C(F)(F)C(F)(F)C(C)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane?
The InChIKey is YYVXIFOINJGVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F15O2/c1-4-5(2)29-12(25,26)8(16,17)7(14,15)6(3)30-13(27,28)10(20,21)9(18,19)11(22,23)24/h5-6H,4H2,1-3H3.
What are the key properties of 1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane?
1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane has a molecular weight of 486.22 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-1,1,2,2,3,3-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)pentane is sourced from PubChem (CID 121290361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).