triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane

C46H92O4Si3 — CID 141081970

About triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane

triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane (PubChem CID 141081970) has the molecular formula C46H92O4Si3 and a molecular weight of 793.50 g/mol. Its IUPAC name is triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane.

Molecular Properties

• Compound Name: triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane
• PubChem CID: 141081970
• Molecular Formula: C46H92O4Si3
• Molecular Weight: 793.50 g/mol
• Exact Mass: 792.63
• IUPAC Name: triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane
• SMILES: CCC(CC1OC1CC(C=CC=CCCC=CCCCCC(O[Si](CC)(CC)CC)C(C)(C)C(C)(C)C)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
• InChI: InChI=1S/C46H92O4Si3/c1-16-40(48-51(17-2,18-3)19-4)38-42-43(47-42)39-41(49-52(20-5,21-6)22-7)36-34-32-30-28-26-27-29-31-33-35-37-44(46(14,15)45(11,12)13)50-53(23-8,24-9)25-10/h27,29-30,32,34,36,40-44H,16-26,28,31,33,35,37-39H2,1-15H3
• InChIKey: JZPIYKRKKZQHHG-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 40.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.50
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane?

The IUPAC name of triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane (CID 141081970) is triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane.

What is the SMILES notation for triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane?

The canonical SMILES for triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane is CCC(CC1OC1CC(C=CC=CCCC=CCCCCC(O[Si](CC)(CC)CC)C(C)(C)C(C)(C)C)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC.

What is the InChIKey of triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane?

The InChIKey is JZPIYKRKKZQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O4Si3/c1-16-40(48-51(17-2,18-3)19-4)38-42-43(47-42)39-41(49-52(20-5,21-6)22-7)36-34-32-30-28-26-27-29-31-33-35-37-44(46(14,15)45(11,12)13)50-53(23-8,24-9)25-10/h27,29-30,32,34,36,40-44H,16-26,28,31,33,35,37-39H2,1-15H3.

What are the key properties of triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane?

triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane has a molecular weight of 793.50 g/mol, XLogP of 15.20, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[1-[3-[16,16,17,17-tetramethyl-2,15-bis(triethylsilyloxy)octadeca-3,5,9-trienyl]oxiran-2-yl]butan-2-yloxy]silane is sourced from PubChem (CID 141081970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).