2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H15F9O2 — CID 88894461

IUPAC2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C15H15F9O2/c16-12(17,3-4-13(18,19)15(22,23)24)14(20,21)7-26-11(25)10-6-8-1-2-9(10)5-8/h1-2,8-10H,3-7H2
InChIKeyWECHFKYQZQBALC-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.99
Rot. Bonds7

About 2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 88894461) has the molecular formula C15H15F9O2 and a molecular weight of 398.27 g/mol. Its IUPAC name is 2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID88894461
Molecular FormulaC15H15F9O2
Molecular Weight398.27 g/mol
Exact Mass398.09
IUPAC Name2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C15H15F9O2/c16-12(17,3-4-13(18,19)15(22,23)24)14(20,21)7-26-11(25)10-6-8-1-2-9(10)5-8/h1-2,8-10H,3-7H2
InChIKeyWECHFKYQZQBALC-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.99
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 2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 88894461) is 2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of 2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WECHFKYQZQBALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F9O2/c16-12(17,3-4-13(18,19)15(22,23)24)14(20,21)7-26-11(25)10-6-8-1-2-9(10)5-8/h1-2,8-10H,3-7H2.
What are the key properties of 2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 398.27 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 88894461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).