[2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate

C56H72O4Si — CID 54524423

IUPAC[2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H72O4Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-45-54(57)58-46-51(60-61(55(2,3)4,52-41-30-22-31-42-52)53-43-32-23-33-44-53)47-59-56(48-35-24-19-25-36-48,49-37-26-20-27-38-49)50-39-28-21-29-40-50/h12-13,19-33,35-44,51H,5-11,14-18,34,45-47H2,1-4H3
InChIKeyYSCYTEBDQFKEDM-UHFFFAOYSA-N
MW837.27 g/mol
LogP13.52
Rot. Bonds27

About [2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate

[2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate (PubChem CID 54524423) has the molecular formula C56H72O4Si and a molecular weight of 837.27 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate
PubChem CID54524423
Molecular FormulaC56H72O4Si
Molecular Weight837.27 g/mol
Exact Mass836.52
IUPAC Name[2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H72O4Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-45-54(57)58-46-51(60-61(55(2,3)4,52-41-30-22-31-42-52)53-43-32-23-33-44-53)47-59-56(48-35-24-19-25-36-48,49-37-26-20-27-38-49)50-39-28-21-29-40-50/h12-13,19-33,35-44,51H,5-11,14-18,34,45-47H2,1-4H3
InChIKeyYSCYTEBDQFKEDM-UHFFFAOYSA-N
XLogP13.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.27
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate?
The IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate (CID 54524423) is [2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate.
What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate?
The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate?
The InChIKey is YSCYTEBDQFKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72O4Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-45-54(57)58-46-51(60-61(55(2,3)4,52-41-30-22-31-42-52)53-43-32-23-33-44-53)47-59-56(48-35-24-19-25-36-48,49-37-26-20-27-38-49)50-39-28-21-29-40-50/h12-13,19-33,35-44,51H,5-11,14-18,34,45-47H2,1-4H3.
What are the key properties of [2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate?
[2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate has a molecular weight of 837.27 g/mol, XLogP of 13.52, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(diphenyl)silyl]oxy-3-trityloxypropyl] octadec-9-enoate is sourced from PubChem (CID 54524423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).