3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile

C17H22N4OSi — CID 101060238

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile
SMILESCC1C=CC(O[Si](C)(C)C(C)(C)C)C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C17H22N4OSi/c1-13-7-8-14(22-23(5,6)15(2,3)4)17(11-20,12-21)16(13,9-18)10-19/h7-8,13-14H,1-6H3
InChIKeyWDBWZQVBOIRGIE-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.65
Rot. Bonds2

About 3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile

3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile (PubChem CID 101060238) has the molecular formula C17H22N4OSi and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile
PubChem CID101060238
Molecular FormulaC17H22N4OSi
Molecular Weight326.48 g/mol
Exact Mass326.16
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile
SMILESCC1C=CC(O[Si](C)(C)C(C)(C)C)C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C17H22N4OSi/c1-13-7-8-14(22-23(5,6)15(2,3)4)17(11-20,12-21)16(13,9-18)10-19/h7-8,13-14H,1-6H3
InChIKeyWDBWZQVBOIRGIE-UHFFFAOYSA-N
XLogP3.65
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', '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]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile (CID 101060238) is 3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile is CC1C=CC(O[Si](C)(C)C(C)(C)C)C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile?
The InChIKey is WDBWZQVBOIRGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OSi/c1-13-7-8-14(22-23(5,6)15(2,3)4)17(11-20,12-21)16(13,9-18)10-19/h7-8,13-14H,1-6H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile?
3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile has a molecular weight of 326.48 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-4-ene-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 101060238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).