dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane

C78H160O3Si — CID 87193113

IUPACdodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)O[Si](CCCCCCCCCCCC)(OCC)OCC
InChIInChI=1S/C78H160O3Si/c1-9-17-23-29-35-41-47-53-59-65-71-77(72-66-60-54-48-42-36-30-24-18-10-2,73-67-61-55-49-43-37-31-25-19-11-3)78(74-68-62-56-50-44-38-32-26-20-12-4,75-69-63-57-51-45-39-33-27-21-13-5)81-82(79-15-7,80-16-8)76-70-64-58-52-46-40-34-28-22-14-6/h9-76H2,1-8H3
InChIKeyCXLIXCFVQNLGQJ-UHFFFAOYSA-N
MW1174.22 g/mol
LogP29.22
Rot. Bonds73

About dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane

dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane (PubChem CID 87193113) has the molecular formula C78H160O3Si and a molecular weight of 1174.22 g/mol. Its IUPAC name is dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane.

Molecular Properties

Compound Namedodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane
PubChem CID87193113
Molecular FormulaC78H160O3Si
Molecular Weight1174.22 g/mol
Exact Mass1173.21
IUPAC Namedodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)O[Si](CCCCCCCCCCCC)(OCC)OCC
InChIInChI=1S/C78H160O3Si/c1-9-17-23-29-35-41-47-53-59-65-71-77(72-66-60-54-48-42-36-30-24-18-10-2,73-67-61-55-49-43-37-31-25-19-11-3)78(74-68-62-56-50-44-38-32-26-20-12-4,75-69-63-57-51-45-39-33-27-21-13-5)81-82(79-15-7,80-16-8)76-70-64-58-52-46-40-34-28-22-14-6/h9-76H2,1-8H3
InChIKeyCXLIXCFVQNLGQJ-UHFFFAOYSA-N
XLogP29.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds73
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.22
LogP ≤ 529.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane?
The IUPAC name of dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane (CID 87193113) is dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane.
What is the SMILES notation for dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane?
The canonical SMILES for dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane is CCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)O[Si](CCCCCCCCCCCC)(OCC)OCC.
What is the InChIKey of dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane?
The InChIKey is CXLIXCFVQNLGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H160O3Si/c1-9-17-23-29-35-41-47-53-59-65-71-77(72-66-60-54-48-42-36-30-24-18-10-2,73-67-61-55-49-43-37-31-25-19-11-3)78(74-68-62-56-50-44-38-32-26-20-12-4,75-69-63-57-51-45-39-33-27-21-13-5)81-82(79-15-7,80-16-8)76-70-64-58-52-46-40-34-28-22-14-6/h9-76H2,1-8H3.
What are the key properties of dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane?
dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane has a molecular weight of 1174.22 g/mol, XLogP of 29.22, 73 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-diethoxy-(13,14,14-tridodecylhexacosan-13-yloxy)silane is sourced from PubChem (CID 87193113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).