2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile

C20H31NOSi — CID 18464852

IUPAC2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile
SMILESC=CCC(C#N)(CCO[Si](C)(C)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C20H31NOSi/c1-7-13-20(17-21,16-18-11-9-8-10-12-18)14-15-22-23(5,6)19(2,3)4/h7-12H,1,13-16H2,2-6H3
InChIKeyJJBLYOMDHQLKIU-UHFFFAOYSA-N
MW329.56 g/mol
LogP5.73
Rot. Bonds8

About 2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile

2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile (PubChem CID 18464852) has the molecular formula C20H31NOSi and a molecular weight of 329.56 g/mol. Its IUPAC name is 2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile.

Molecular Properties

Compound Name2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile
PubChem CID18464852
Molecular FormulaC20H31NOSi
Molecular Weight329.56 g/mol
Exact Mass329.22
IUPAC Name2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile
SMILESC=CCC(C#N)(CCO[Si](C)(C)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C20H31NOSi/c1-7-13-20(17-21,16-18-11-9-8-10-12-18)14-15-22-23(5,6)19(2,3)4/h7-12H,1,13-16H2,2-6H3
InChIKeyJJBLYOMDHQLKIU-UHFFFAOYSA-N
XLogP5.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.56
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile?
The IUPAC name of 2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile (CID 18464852) is 2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile.
What is the SMILES notation for 2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile?
The canonical SMILES for 2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile is C=CCC(C#N)(CCO[Si](C)(C)C(C)(C)C)Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile?
The InChIKey is JJBLYOMDHQLKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NOSi/c1-7-13-20(17-21,16-18-11-9-8-10-12-18)14-15-22-23(5,6)19(2,3)4/h7-12H,1,13-16H2,2-6H3.
What are the key properties of 2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile?
2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile has a molecular weight of 329.56 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enenitrile is sourced from PubChem (CID 18464852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).