3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

C22H22F26O3Si — CID 158341824

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane (PubChem CID 158341824) has the molecular formula C22H22F26O3Si and a molecular weight of 856.45 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane.

Molecular Properties

• Compound Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane
• PubChem CID: 158341824
• Molecular Formula: C22H22F26O3Si
• Molecular Weight: 856.45 g/mol
• Exact Mass: 856.09
• IUPAC Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane
• SMILES: C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC
• InChI: InChI=1S/C14H19F13O3Si.C8H3F13/c1-4-28-31(29-5-2,30-6-3)8-7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27;1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h4-8H2,1-3H3;2H,1H2
• InChIKey: GRGIIVBAUKXNLY-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.45
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane?

The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane (CID 158341824) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane.

What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane?

The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane is C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC.

What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane?

The InChIKey is GRGIIVBAUKXNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F13O3Si.C8H3F13/c1-4-28-31(29-5-2,30-6-3)8-7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27;1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h4-8H2,1-3H3;2H,1H2.

What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane?

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane has a molecular weight of 856.45 g/mol, XLogP of 11.07, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene;triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane is sourced from PubChem (CID 158341824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).