4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol

C15H10F16O2 — CID 58743436

About 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol

4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol (PubChem CID 58743436) has the molecular formula C15H10F16O2 and a molecular weight of 526.21 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol.

Molecular Properties

• Compound Name: 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol
• PubChem CID: 58743436
• Molecular Formula: C15H10F16O2
• Molecular Weight: 526.21 g/mol
• Exact Mass: 526.04
• IUPAC Name: 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol
• SMILES: OC(C(F)(F)F)(C(F)(F)C(F)(F)F)C(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C15H10F16O2/c16-10(17,14(26,27)28)8(32,12(20,21)22)9(13(23,24)25,11(18,19)15(29,30)31)33-7-4-5-1-2-6(7)3-5/h1-2,5-7,32H,3-4H2
• InChIKey: GJUWTDFCSRIRKH-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.21
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol?

The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol (CID 58743436) is 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol.

What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol?

The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol is OC(C(F)(F)F)(C(F)(F)C(F)(F)F)C(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)C(F)(F)F.

What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol?

The InChIKey is GJUWTDFCSRIRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F16O2/c16-10(17,14(26,27)28)8(32,12(20,21)22)9(13(23,24)25,11(18,19)15(29,30)31)33-7-4-5-1-2-6(7)3-5/h1-2,5-7,32H,3-4H2.

What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol?

4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol has a molecular weight of 526.21 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,5,5,6,6,6-decafluoro-3,4-bis(trifluoromethyl)hexan-3-ol is sourced from PubChem (CID 58743436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).