3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide

C16H27NO2Si — CID 10589839

IUPAC3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide
SMILESC=CCCC1=CCCC(C#[N+][O-])(O[Si](C)(C)C)C1(C)C
InChIInChI=1S/C16H27NO2Si/c1-7-8-10-14-11-9-12-16(13-17-18,15(14,2)3)19-20(4,5)6/h7,11H,1,8-10,12H2,2-6H3
InChIKeyCEYJWJKFOLXBNU-UHFFFAOYSA-N
MW293.48 g/mol
LogP5.12
Rot. Bonds5

About 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide

3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide (PubChem CID 10589839) has the molecular formula C16H27NO2Si and a molecular weight of 293.48 g/mol. Its IUPAC name is 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide.

Molecular Properties

Compound Name3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide
PubChem CID10589839
Molecular FormulaC16H27NO2Si
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide
SMILESC=CCCC1=CCCC(C#[N+][O-])(O[Si](C)(C)C)C1(C)C
InChIInChI=1S/C16H27NO2Si/c1-7-8-10-14-11-9-12-16(13-17-18,15(14,2)3)19-20(4,5)6/h7,11H,1,8-10,12H2,2-6H3
InChIKeyCEYJWJKFOLXBNU-UHFFFAOYSA-N
XLogP5.12
TPSA36.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.48
LogP ≤ 55.12
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'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide?
The IUPAC name of 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide (CID 10589839) is 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide.
What is the SMILES notation for 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide?
The canonical SMILES for 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide is C=CCCC1=CCCC(C#[N+][O-])(O[Si](C)(C)C)C1(C)C.
What is the InChIKey of 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide?
The InChIKey is CEYJWJKFOLXBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2Si/c1-7-8-10-14-11-9-12-16(13-17-18,15(14,2)3)19-20(4,5)6/h7,11H,1,8-10,12H2,2-6H3.
What are the key properties of 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide?
3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide has a molecular weight of 293.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile oxide is sourced from PubChem (CID 10589839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).