1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile

C16H29NOSi — CID 101262100

IUPAC1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O/C=C/C1(C#N)CCCCCC1
InChIInChI=1S/C16H29NOSi/c1-15(2,3)19(4,5)18-13-12-16(14-17)10-8-6-7-9-11-16/h12-13H,6-11H2,1-5H3/b13-12+
InChIKeyFMBMOCDESPWWPV-OUKQBFOZSA-N
MW279.50 g/mol
LogP5.39
Rot. Bonds3

About 1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile

1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile (PubChem CID 101262100) has the molecular formula C16H29NOSi and a molecular weight of 279.50 g/mol. Its IUPAC name is 1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile
PubChem CID101262100
Molecular FormulaC16H29NOSi
Molecular Weight279.50 g/mol
Exact Mass279.20
IUPAC Name1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O/C=C/C1(C#N)CCCCCC1
InChIInChI=1S/C16H29NOSi/c1-15(2,3)19(4,5)18-13-12-16(14-17)10-8-6-7-9-11-16/h12-13H,6-11H2,1-5H3/b13-12+
InChIKeyFMBMOCDESPWWPV-OUKQBFOZSA-N
XLogP5.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile (CID 101262100) is 1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile is CC(C)(C)[Si](C)(C)O/C=C/C1(C#N)CCCCCC1.
What is the InChIKey of 1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile?
The InChIKey is FMBMOCDESPWWPV-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H29NOSi/c1-15(2,3)19(4,5)18-13-12-16(14-17)10-8-6-7-9-11-16/h12-13H,6-11H2,1-5H3/b13-12+.
What are the key properties of 1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile?
1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile has a molecular weight of 279.50 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 101262100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).