5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol

C16H12F16O2 — CID 58743444

IUPAC5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol
SMILESOC(CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F16O2/c17-11(18,15(27,28)29)9(33,13(21,22)23)5-10(14(24,25)26,12(19,20)16(30,31)32)34-8-4-6-1-2-7(8)3-6/h1-2,6-8,33H,3-5H2
InChIKeyUWSXOIZETGWDEZ-UHFFFAOYSA-N
MW540.24 g/mol
LogP6.35
Rot. Bonds6

About 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol

5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol (PubChem CID 58743444) has the molecular formula C16H12F16O2 and a molecular weight of 540.24 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol
PubChem CID58743444
Molecular FormulaC16H12F16O2
Molecular Weight540.24 g/mol
Exact Mass540.06
IUPAC Name5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol
SMILESOC(CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F16O2/c17-11(18,15(27,28)29)9(33,13(21,22)23)5-10(14(24,25)26,12(19,20)16(30,31)32)34-8-4-6-1-2-7(8)3-6/h1-2,6-8,33H,3-5H2
InChIKeyUWSXOIZETGWDEZ-UHFFFAOYSA-N
XLogP6.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.24
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol?
The IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol (CID 58743444) is 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol?
The canonical SMILES for 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol is OC(CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol?
The InChIKey is UWSXOIZETGWDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F16O2/c17-11(18,15(27,28)29)9(33,13(21,22)23)5-10(14(24,25)26,12(19,20)16(30,31)32)34-8-4-6-1-2-7(8)3-6/h1-2,6-8,33H,3-5H2.
What are the key properties of 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol?
5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol has a molecular weight of 540.24 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(trifluoromethyl)heptan-3-ol is sourced from PubChem (CID 58743444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).