2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane

C13H7F17O2 — CID 89298919

IUPAC2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)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)C=CCOC1CO1
InChIInChI=1S/C13H7F17O2/c14-6(15,2-1-3-31-5-4-32-5)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-2,5H,3-4H2
InChIKeyHHIUPVOJZYTVOA-UHFFFAOYSA-N
MW518.16 g/mol
LogP5.92
Rot. Bonds10

About 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane

2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane (PubChem CID 89298919) has the molecular formula C13H7F17O2 and a molecular weight of 518.16 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane
PubChem CID89298919
Molecular FormulaC13H7F17O2
Molecular Weight518.16 g/mol
Exact Mass518.02
IUPAC Name2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)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)C=CCOC1CO1
InChIInChI=1S/C13H7F17O2/c14-6(15,2-1-3-31-5-4-32-5)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-2,5H,3-4H2
InChIKeyHHIUPVOJZYTVOA-UHFFFAOYSA-N
XLogP5.92
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.16
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane?
The IUPAC name of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane (CID 89298919) is 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane.
What is the SMILES notation for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane?
The canonical SMILES for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)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)C=CCOC1CO1.
What is the InChIKey of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane?
The InChIKey is HHIUPVOJZYTVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F17O2/c14-6(15,2-1-3-31-5-4-32-5)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-2,5H,3-4H2.
What are the key properties of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane?
2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane has a molecular weight of 518.16 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-enoxy)oxirane is sourced from PubChem (CID 89298919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).