3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal

C26H50O2Si — CID 123840886

IUPAC3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal
SMILESCCCCCC=CCC=CCCCCCCCC(CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(23-24-27)28-29(5,6)26(2,3)4/h11-12,14-15,24-25H,7-10,13,16-23H2,1-6H3
InChIKeyWWBVCNPNOBIKOS-UHFFFAOYSA-N
MW422.77 g/mol
LogP8.78
Rot. Bonds18

About 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal

3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal (PubChem CID 123840886) has the molecular formula C26H50O2Si and a molecular weight of 422.77 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal
PubChem CID123840886
Molecular FormulaC26H50O2Si
Molecular Weight422.77 g/mol
Exact Mass422.36
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal
SMILESCCCCCC=CCC=CCCCCCCCC(CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(23-24-27)28-29(5,6)26(2,3)4/h11-12,14-15,24-25H,7-10,13,16-23H2,1-6H3
InChIKeyWWBVCNPNOBIKOS-UHFFFAOYSA-N
XLogP8.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.77
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal (CID 123840886) is 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal is CCCCCC=CCC=CCCCCCCCC(CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal?
The InChIKey is WWBVCNPNOBIKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(23-24-27)28-29(5,6)26(2,3)4/h11-12,14-15,24-25H,7-10,13,16-23H2,1-6H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal?
3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal has a molecular weight of 422.77 g/mol, XLogP of 8.78, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxyicosa-11,14-dienal is sourced from PubChem (CID 123840886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).