4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile

C17H23NOSi — CID 11781111

IUPAC4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile
SMILESCC(C)(C)[Si](C)(C)OCCC#Cc1ccc(C#N)cc1
InChIInChI=1S/C17H23NOSi/c1-17(2,3)20(4,5)19-13-7-6-8-15-9-11-16(14-18)12-10-15/h9-12H,7,13H2,1-5H3
InChIKeyKJXVTPNOQSQGAT-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.32
Rot. Bonds3

About 4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile

4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile (PubChem CID 11781111) has the molecular formula C17H23NOSi and a molecular weight of 285.46 g/mol. Its IUPAC name is 4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile
PubChem CID11781111
Molecular FormulaC17H23NOSi
Molecular Weight285.46 g/mol
Exact Mass285.15
IUPAC Name4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile
SMILESCC(C)(C)[Si](C)(C)OCCC#Cc1ccc(C#N)cc1
InChIInChI=1S/C17H23NOSi/c1-17(2,3)20(4,5)19-13-7-6-8-15-9-11-16(14-18)12-10-15/h9-12H,7,13H2,1-5H3
InChIKeyKJXVTPNOQSQGAT-UHFFFAOYSA-N
XLogP4.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile?
The IUPAC name of 4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile (CID 11781111) is 4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile.
What is the SMILES notation for 4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile?
The canonical SMILES for 4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile is CC(C)(C)[Si](C)(C)OCCC#Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile?
The InChIKey is KJXVTPNOQSQGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOSi/c1-17(2,3)20(4,5)19-13-7-6-8-15-9-11-16(14-18)12-10-15/h9-12H,7,13H2,1-5H3.
What are the key properties of 4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile?
4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile has a molecular weight of 285.46 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]benzonitrile is sourced from PubChem (CID 11781111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).