ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane

C12H11F17OSi — CID 123563113

About ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane

ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane (PubChem CID 123563113) has the molecular formula C12H11F17OSi and a molecular weight of 522.27 g/mol. Its IUPAC name is ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane.

Molecular Properties

• Compound Name: ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane
• PubChem CID: 123563113
• Molecular Formula: C12H11F17OSi
• Molecular Weight: 522.27 g/mol
• Exact Mass: 522.03
• IUPAC Name: ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane
• SMILES: CCO[SiH](CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H11F17OSi/c1-3-30-31(4-2)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,3-4H2,1-2H3
• InChIKey: LJYRLCPHROLIKT-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.27
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane?

The IUPAC name of ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane (CID 123563113) is ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane.

What is the SMILES notation for ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane?

The canonical SMILES for ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane is CCO[SiH](CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane?

The InChIKey is LJYRLCPHROLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F17OSi/c1-3-30-31(4-2)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,3-4H2,1-2H3.

What are the key properties of ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane?

ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane has a molecular weight of 522.27 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)silane is sourced from PubChem (CID 123563113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).