2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane

C11H5F17O2 — CID 11488750

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCC1CO1
InChIInChI=1S/C11H5F17O2/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)30-2-3-1-29-3/h3H,1-2H2
InChIKeyIRNVCKIMYFGARU-UHFFFAOYSA-N
MW492.13 g/mol
LogP5.37
Rot. Bonds9

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane (PubChem CID 11488750) has the molecular formula C11H5F17O2 and a molecular weight of 492.13 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane
PubChem CID11488750
Molecular FormulaC11H5F17O2
Molecular Weight492.13 g/mol
Exact Mass492.00
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCC1CO1
InChIInChI=1S/C11H5F17O2/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)30-2-3-1-29-3/h3H,1-2H2
InChIKeyIRNVCKIMYFGARU-UHFFFAOYSA-N
XLogP5.37
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.13
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane (CID 11488750) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCC1CO1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane?
The InChIKey is IRNVCKIMYFGARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F17O2/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)30-2-3-1-29-3/h3H,1-2H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane has a molecular weight of 492.13 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxymethyl)oxirane is sourced from PubChem (CID 11488750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).