5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene

C17H9F21 — CID 14024090

IUPAC5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene
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(F)(F)C(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C17H9F21/c18-8(19,7-4-5-1-2-6(7)3-5)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h1-2,5-7H,3-4H2
InChIKeyUSPUTRRFKSYNFN-UHFFFAOYSA-N
MW612.22 g/mol
LogP8.48
Rot. Bonds9

About 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene

5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 14024090) has the molecular formula C17H9F21 and a molecular weight of 612.22 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene
PubChem CID14024090
Molecular FormulaC17H9F21
Molecular Weight612.22 g/mol
Exact Mass612.04
IUPAC Name5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene
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(F)(F)C(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C17H9F21/c18-8(19,7-4-5-1-2-6(7)3-5)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h1-2,5-7H,3-4H2
InChIKeyUSPUTRRFKSYNFN-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.22
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene (CID 14024090) is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene 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(F)(F)C(F)(F)C1CC2C=CC1C2.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is USPUTRRFKSYNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F21/c18-8(19,7-4-5-1-2-6(7)3-5)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h1-2,5-7H,3-4H2.
What are the key properties of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene?
5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 612.22 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 14024090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).