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

C16H27NOSi — CID 10564502

IUPAC3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile
SMILESC=CCCC1=CCCC(C#N)(O[Si](C)(C)C)C1(C)C
InChIInChI=1S/C16H27NOSi/c1-7-8-10-14-11-9-12-16(13-17,15(14,2)3)18-19(4,5)6/h7,11H,1,8-10,12H2,2-6H3
InChIKeyWDXZIEVTCIPJSJ-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.81
Rot. Bonds5

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

3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile (PubChem CID 10564502) has the molecular formula C16H27NOSi and a molecular weight of 277.48 g/mol. Its IUPAC name is 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile
PubChem CID10564502
Molecular FormulaC16H27NOSi
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile
SMILESC=CCCC1=CCCC(C#N)(O[Si](C)(C)C)C1(C)C
InChIInChI=1S/C16H27NOSi/c1-7-8-10-14-11-9-12-16(13-17,15(14,2)3)18-19(4,5)6/h7,11H,1,8-10,12H2,2-6H3
InChIKeyWDXZIEVTCIPJSJ-UHFFFAOYSA-N
XLogP4.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.81
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 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile?
The IUPAC name of 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile (CID 10564502) is 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile is C=CCCC1=CCCC(C#N)(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?
The InChIKey is WDXZIEVTCIPJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOSi/c1-7-8-10-14-11-9-12-16(13-17,15(14,2)3)18-19(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?
3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-ene-1-carbonitrile has a molecular weight of 277.48 g/mol, XLogP of 4.81, 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 is sourced from PubChem (CID 10564502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).