2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane

C22H45F3O6Si3 — CID 177269362

About 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane

2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane (PubChem CID 177269362) has the molecular formula C22H45F3O6Si3 and a molecular weight of 546.85 g/mol. Its IUPAC name is 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane.

Molecular Properties

• Compound Name: 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane
• PubChem CID: 177269362
• Molecular Formula: C22H45F3O6Si3
• Molecular Weight: 546.85 g/mol
• Exact Mass: 546.25
• IUPAC Name: 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane
• SMILES: CC[SiH]1O[Si](CC)(CCCOCCC(F)(F)F)CCCCO[Si](CC)(CCCOCC2CO2)O1
• InChI: InChI=1S/C22H45F3O6Si3/c1-4-32-30-33(5-2,17-9-12-26-15-11-22(23,24)25)16-8-7-14-29-34(6-3,31-32)18-10-13-27-19-21-20-28-21/h21,32H,4-20H2,1-3H3
• InChIKey: XEKLVPUPGURVAB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 58.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.85
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane?

The IUPAC name of 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane (CID 177269362) is 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane.

What is the SMILES notation for 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane?

The canonical SMILES for 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane is CC[SiH]1O[Si](CC)(CCCOCCC(F)(F)F)CCCCO[Si](CC)(CCCOCC2CO2)O1.

What is the InChIKey of 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane?

The InChIKey is XEKLVPUPGURVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45F3O6Si3/c1-4-32-30-33(5-2,17-9-12-26-15-11-22(23,24)25)16-8-7-14-29-34(6-3,31-32)18-10-13-27-19-21-20-28-21/h21,32H,4-20H2,1-3H3.

What are the key properties of 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane?

2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane has a molecular weight of 546.85 g/mol, XLogP of 5.66, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-triethyl-2-[3-(oxiran-2-ylmethoxy)propyl]-6-[3-(3,3,3-trifluoropropoxy)propyl]-1,3,5,2,4,6-trioxatrisilecane is sourced from PubChem (CID 177269362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).