2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide

C17H29NO2Si — CID 100993183

IUPAC2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide
SMILESC=CCCC1=CCCC(CC#[N+][O-])(O[Si](C)(C)C)C1(C)C
InChIInChI=1S/C17H29NO2Si/c1-7-8-10-15-11-9-12-17(13-14-18-19,16(15,2)3)20-21(4,5)6/h7,11H,1,8-10,12-13H2,2-6H3
InChIKeyLNCIQKICUMAELY-UHFFFAOYSA-N
MW307.51 g/mol
LogP5.51
Rot. Bonds6

About 2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide

2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide (PubChem CID 100993183) has the molecular formula C17H29NO2Si and a molecular weight of 307.51 g/mol. Its IUPAC name is 2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide.

Molecular Properties

Compound Name2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide
PubChem CID100993183
Molecular FormulaC17H29NO2Si
Molecular Weight307.51 g/mol
Exact Mass307.20
IUPAC Name2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide
SMILESC=CCCC1=CCCC(CC#[N+][O-])(O[Si](C)(C)C)C1(C)C
InChIInChI=1S/C17H29NO2Si/c1-7-8-10-15-11-9-12-17(13-14-18-19,16(15,2)3)20-21(4,5)6/h7,11H,1,8-10,12-13H2,2-6H3
InChIKeyLNCIQKICUMAELY-UHFFFAOYSA-N
XLogP5.51
TPSA36.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.51
LogP ≤ 55.51
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 2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide?
The IUPAC name of 2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide (CID 100993183) is 2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide.
What is the SMILES notation for 2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide?
The canonical SMILES for 2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide is C=CCCC1=CCCC(CC#[N+][O-])(O[Si](C)(C)C)C1(C)C.
What is the InChIKey of 2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide?
The InChIKey is LNCIQKICUMAELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2Si/c1-7-8-10-15-11-9-12-17(13-14-18-19,16(15,2)3)20-21(4,5)6/h7,11H,1,8-10,12-13H2,2-6H3.
What are the key properties of 2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide?
2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide has a molecular weight of 307.51 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-3-enyl-2,2-dimethyl-1-trimethylsilyloxycyclohex-3-en-1-yl)acetonitrile oxide is sourced from PubChem (CID 100993183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).