2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane

C86H174OSi — CID 21391536

IUPAC2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane
SMILESCCCCCCCCCCC1(CCCCCCCCCC)O[Si](CCCCCCCCCC)(CCCCCCCCCC)C(C)(C)C(CCCCCCCCCC)(CCCCCCCCCC)C1(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C86H174OSi/c1-11-19-27-35-43-51-59-67-75-84(76-68-60-52-44-36-28-20-12-2)83(9,10)88(81-73-65-57-49-41-33-25-17-7,82-74-66-58-50-42-34-26-18-8)87-86(79-71-63-55-47-39-31-23-15-5,80-72-64-56-48-40-32-24-16-6)85(84,77-69-61-53-45-37-29-21-13-3)78-70-62-54-46-38-30-22-14-4/h11-82H2,1-10H3
InChIKeyJDILNQMSIDXOKE-UHFFFAOYSA-N
MW1252.42 g/mol
LogP32.92
Rot. Bonds72

About 2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane

2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane (PubChem CID 21391536) has the molecular formula C86H174OSi and a molecular weight of 1252.42 g/mol. Its IUPAC name is 2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane.

Molecular Properties

Compound Name2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane
PubChem CID21391536
Molecular FormulaC86H174OSi
Molecular Weight1252.42 g/mol
Exact Mass1251.33
IUPAC Name2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane
SMILESCCCCCCCCCCC1(CCCCCCCCCC)O[Si](CCCCCCCCCC)(CCCCCCCCCC)C(C)(C)C(CCCCCCCCCC)(CCCCCCCCCC)C1(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C86H174OSi/c1-11-19-27-35-43-51-59-67-75-84(76-68-60-52-44-36-28-20-12-2)83(9,10)88(81-73-65-57-49-41-33-25-17-7,82-74-66-58-50-42-34-26-18-8)87-86(79-71-63-55-47-39-31-23-15-5,80-72-64-56-48-40-32-24-16-6)85(84,77-69-61-53-45-37-29-21-13-3)78-70-62-54-46-38-30-22-14-4/h11-82H2,1-10H3
InChIKeyJDILNQMSIDXOKE-UHFFFAOYSA-N
XLogP32.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds72
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.42
LogP ≤ 532.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane?
The IUPAC name of 2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane (CID 21391536) is 2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane.
What is the SMILES notation for 2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane?
The canonical SMILES for 2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane is CCCCCCCCCCC1(CCCCCCCCCC)O[Si](CCCCCCCCCC)(CCCCCCCCCC)C(C)(C)C(CCCCCCCCCC)(CCCCCCCCCC)C1(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane?
The InChIKey is JDILNQMSIDXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H174OSi/c1-11-19-27-35-43-51-59-67-75-84(76-68-60-52-44-36-28-20-12-2)83(9,10)88(81-73-65-57-49-41-33-25-17-7,82-74-66-58-50-42-34-26-18-8)87-86(79-71-63-55-47-39-31-23-15-5,80-72-64-56-48-40-32-24-16-6)85(84,77-69-61-53-45-37-29-21-13-3)78-70-62-54-46-38-30-22-14-4/h11-82H2,1-10H3.
What are the key properties of 2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane?
2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane has a molecular weight of 1252.42 g/mol, XLogP of 32.92, 72 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5,5,6,6-octakis-decyl-3,3-dimethyloxasilinane is sourced from PubChem (CID 21391536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).