5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol

C13H14F8O2 — CID 141181657

IUPAC5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol
SMILESOC(C(F)C(F)(F)OCC1CC2C=CC1C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F8O2/c14-9(10(22)11(15,16)13(19,20)21)12(17,18)23-5-8-4-6-1-2-7(8)3-6/h1-2,6-10,22H,3-5H2
InChIKeyJXGDLWCMBFODOO-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.70
Rot. Bonds6

About 5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol

5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol (PubChem CID 141181657) has the molecular formula C13H14F8O2 and a molecular weight of 354.24 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol
PubChem CID141181657
Molecular FormulaC13H14F8O2
Molecular Weight354.24 g/mol
Exact Mass354.09
IUPAC Name5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol
SMILESOC(C(F)C(F)(F)OCC1CC2C=CC1C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F8O2/c14-9(10(22)11(15,16)13(19,20)21)12(17,18)23-5-8-4-6-1-2-7(8)3-6/h1-2,6-10,22H,3-5H2
InChIKeyJXGDLWCMBFODOO-UHFFFAOYSA-N
XLogP3.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol?
The IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol (CID 141181657) is 5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol?
The canonical SMILES for 5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol is OC(C(F)C(F)(F)OCC1CC2C=CC1C2)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol?
The InChIKey is JXGDLWCMBFODOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F8O2/c14-9(10(22)11(15,16)13(19,20)21)12(17,18)23-5-8-4-6-1-2-7(8)3-6/h1-2,6-10,22H,3-5H2.
What are the key properties of 5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol?
5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol has a molecular weight of 354.24 g/mol, XLogP of 3.70, 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-enylmethoxy)-1,1,1,2,2,4,5,5-octafluoropentan-3-ol is sourced from PubChem (CID 141181657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).