2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile

C17H30N2OSi — CID 11358695

IUPAC2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile
SMILESC=C(/C=C/CCCC/N=C/C#N)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30N2OSi/c1-16(15-20-21(5,6)17(2,3)4)11-9-7-8-10-13-19-14-12-18/h9,11,14H,1,7-8,10,13,15H2,2-6H3/b11-9+,19-14+
InChIKeyHIISCIUAVXJHPM-AFYXKLSTSA-N
MW306.53 g/mol
LogP4.89
Rot. Bonds9

About 2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile

2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile (PubChem CID 11358695) has the molecular formula C17H30N2OSi and a molecular weight of 306.53 g/mol. Its IUPAC name is 2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile.

Molecular Properties

Compound Name2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile
PubChem CID11358695
Molecular FormulaC17H30N2OSi
Molecular Weight306.53 g/mol
Exact Mass306.21
IUPAC Name2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile
SMILESC=C(/C=C/CCCC/N=C/C#N)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30N2OSi/c1-16(15-20-21(5,6)17(2,3)4)11-9-7-8-10-13-19-14-12-18/h9,11,14H,1,7-8,10,13,15H2,2-6H3/b11-9+,19-14+
InChIKeyHIISCIUAVXJHPM-AFYXKLSTSA-N
XLogP4.89
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.53
LogP ≤ 54.89
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile?
The IUPAC name of 2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile (CID 11358695) is 2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile.
What is the SMILES notation for 2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile?
The canonical SMILES for 2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile is C=C(/C=C/CCCC/N=C/C#N)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile?
The InChIKey is HIISCIUAVXJHPM-AFYXKLSTSA-N. The full InChI is InChI=1S/C17H30N2OSi/c1-16(15-20-21(5,6)17(2,3)4)11-9-7-8-10-13-19-14-12-18/h9,11,14H,1,7-8,10,13,15H2,2-6H3/b11-9+,19-14+.
What are the key properties of 2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile?
2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile has a molecular weight of 306.53 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-5,7-dienyl]iminoacetonitrile is sourced from PubChem (CID 11358695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).