2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane

C17H18F10O2 — CID 23405351

IUPAC2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane
SMILESFC(F)(F)C(F)(F)C(OC1CCCCO1)(C1CC2C=CC1C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F10O2/c18-14(19,16(22,23)24)13(15(20,21)17(25,26)27,29-12-3-1-2-6-28-12)11-8-9-4-5-10(11)7-9/h4-5,9-12H,1-3,6-8H2
InChIKeyNLRKZMVEEJQJML-UHFFFAOYSA-N
MW444.31 g/mol
LogP5.88
Rot. Bonds5

About 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane

2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane (PubChem CID 23405351) has the molecular formula C17H18F10O2 and a molecular weight of 444.31 g/mol. Its IUPAC name is 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane.

Molecular Properties

Compound Name2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane
PubChem CID23405351
Molecular FormulaC17H18F10O2
Molecular Weight444.31 g/mol
Exact Mass444.11
IUPAC Name2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane
SMILESFC(F)(F)C(F)(F)C(OC1CCCCO1)(C1CC2C=CC1C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F10O2/c18-14(19,16(22,23)24)13(15(20,21)17(25,26)27,29-12-3-1-2-6-28-12)11-8-9-4-5-10(11)7-9/h4-5,9-12H,1-3,6-8H2
InChIKeyNLRKZMVEEJQJML-UHFFFAOYSA-N
XLogP5.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.31
LogP ≤ 55.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane?
The IUPAC name of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane (CID 23405351) is 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane.
What is the SMILES notation for 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane?
The canonical SMILES for 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane is FC(F)(F)C(F)(F)C(OC1CCCCO1)(C1CC2C=CC1C2)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane?
The InChIKey is NLRKZMVEEJQJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F10O2/c18-14(19,16(22,23)24)13(15(20,21)17(25,26)27,29-12-3-1-2-6-28-12)11-8-9-4-5-10(11)7-9/h4-5,9-12H,1-3,6-8H2.
What are the key properties of 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane?
2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane has a molecular weight of 444.31 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]oxyoxane is sourced from PubChem (CID 23405351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).