2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H12F8O2 — CID 59126194

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1CC2C=CC1C2
InChIInChI=1S/C13H12F8O2/c14-10(15)12(18,19)13(20,21)11(16,17)5-23-9(22)8-4-6-1-2-7(8)3-6/h1-2,6-8,10H,3-5H2
InChIKeyZTTLOCSVTCWQKX-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.91
Rot. Bonds6

About 2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59126194) has the molecular formula C13H12F8O2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59126194
Molecular FormulaC13H12F8O2
Molecular Weight352.22 g/mol
Exact Mass352.07
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1CC2C=CC1C2
InChIInChI=1S/C13H12F8O2/c14-10(15)12(18,19)13(20,21)11(16,17)5-23-9(22)8-4-6-1-2-7(8)3-6/h1-2,6-8,10H,3-5H2
InChIKeyZTTLOCSVTCWQKX-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.91
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 2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59126194) is 2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1CC2C=CC1C2.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZTTLOCSVTCWQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F8O2/c14-10(15)12(18,19)13(20,21)11(16,17)5-23-9(22)8-4-6-1-2-7(8)3-6/h1-2,6-8,10H,3-5H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 352.22 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59126194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).