2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane

C23H22F18O2 — CID 23405368

IUPAC2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane
SMILESC=CC1CC2CCC1(C(OC1CCCCO1)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C23H22F18O2/c1-2-12-9-11-6-7-14(12,10-11)15(43-13-5-3-4-8-42-13,16(24,25)18(28,29)20(32,33)22(36,37)38)17(26,27)19(30,31)21(34,35)23(39,40)41/h2,11-13H,1,3-10H2
InChIKeyHHIYELNUYYJCRJ-UHFFFAOYSA-N
MW672.39 g/mol
LogP9.20
Rot. Bonds10

About 2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane

2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane (PubChem CID 23405368) has the molecular formula C23H22F18O2 and a molecular weight of 672.39 g/mol. Its IUPAC name is 2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane.

Molecular Properties

Compound Name2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane
PubChem CID23405368
Molecular FormulaC23H22F18O2
Molecular Weight672.39 g/mol
Exact Mass672.13
IUPAC Name2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane
SMILESC=CC1CC2CCC1(C(OC1CCCCO1)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C23H22F18O2/c1-2-12-9-11-6-7-14(12,10-11)15(43-13-5-3-4-8-42-13,16(24,25)18(28,29)20(32,33)22(36,37)38)17(26,27)19(30,31)21(34,35)23(39,40)41/h2,11-13H,1,3-10H2
InChIKeyHHIYELNUYYJCRJ-UHFFFAOYSA-N
XLogP9.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.39
LogP ≤ 59.20
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-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane?
The IUPAC name of 2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane (CID 23405368) is 2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane.
What is the SMILES notation for 2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane?
The canonical SMILES for 2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane is C=CC1CC2CCC1(C(OC1CCCCO1)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2.
What is the InChIKey of 2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane?
The InChIKey is HHIYELNUYYJCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F18O2/c1-2-12-9-11-6-7-14(12,10-11)15(43-13-5-3-4-8-42-13,16(24,25)18(28,29)20(32,33)22(36,37)38)17(26,27)19(30,31)21(34,35)23(39,40)41/h2,11-13H,1,3-10H2.
What are the key properties of 2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane?
2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane has a molecular weight of 672.39 g/mol, XLogP of 9.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]oxyoxane is sourced from PubChem (CID 23405368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).