5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile

C19H35NOSi — CID 123271479

IUPAC5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile
SMILESCCCC(C)CC[Si](C)(OC1CCC=C(C#N)C1)C(C)(C)C
InChIInChI=1S/C19H35NOSi/c1-7-9-16(2)12-13-22(6,19(3,4)5)21-18-11-8-10-17(14-18)15-20/h10,16,18H,7-9,11-14H2,1-6H3
InChIKeyQSJHEWBFCFSDQM-UHFFFAOYSA-N
MW321.58 g/mol
LogP6.21
Rot. Bonds7

About 5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile

5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile (PubChem CID 123271479) has the molecular formula C19H35NOSi and a molecular weight of 321.58 g/mol. Its IUPAC name is 5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile.

Molecular Properties

Compound Name5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile
PubChem CID123271479
Molecular FormulaC19H35NOSi
Molecular Weight321.58 g/mol
Exact Mass321.25
IUPAC Name5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile
SMILESCCCC(C)CC[Si](C)(OC1CCC=C(C#N)C1)C(C)(C)C
InChIInChI=1S/C19H35NOSi/c1-7-9-16(2)12-13-22(6,19(3,4)5)21-18-11-8-10-17(14-18)15-20/h10,16,18H,7-9,11-14H2,1-6H3
InChIKeyQSJHEWBFCFSDQM-UHFFFAOYSA-N
XLogP6.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.58
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile?
The IUPAC name of 5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile (CID 123271479) is 5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile.
What is the SMILES notation for 5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile?
The canonical SMILES for 5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile is CCCC(C)CC[Si](C)(OC1CCC=C(C#N)C1)C(C)(C)C.
What is the InChIKey of 5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile?
The InChIKey is QSJHEWBFCFSDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NOSi/c1-7-9-16(2)12-13-22(6,19(3,4)5)21-18-11-8-10-17(14-18)15-20/h10,16,18H,7-9,11-14H2,1-6H3.
What are the key properties of 5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile?
5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile has a molecular weight of 321.58 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl-methyl-(3-methylhexyl)silyl]oxycyclohexene-1-carbonitrile is sourced from PubChem (CID 123271479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).