(2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate

C14H21NO3Si — CID 122216859

IUPAC(2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate
SMILESCC(=O)OC1(C#N)CC2CCC1C=C2O[Si](C)(C)C
InChIInChI=1S/C14H21NO3Si/c1-10(16)17-14(9-15)8-11-5-6-12(14)7-13(11)18-19(2,3)4/h7,11-12H,5-6,8H2,1-4H3
InChIKeyRLOUMEDMBOSHEM-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.98
Rot. Bonds3

About (2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate

(2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate (PubChem CID 122216859) has the molecular formula C14H21NO3Si and a molecular weight of 279.41 g/mol. Its IUPAC name is (2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate.

Molecular Properties

Compound Name(2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate
PubChem CID122216859
Molecular FormulaC14H21NO3Si
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name(2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate
SMILESCC(=O)OC1(C#N)CC2CCC1C=C2O[Si](C)(C)C
InChIInChI=1S/C14H21NO3Si/c1-10(16)17-14(9-15)8-11-5-6-12(14)7-13(11)18-19(2,3)4/h7,11-12H,5-6,8H2,1-4H3
InChIKeyRLOUMEDMBOSHEM-UHFFFAOYSA-N
XLogP2.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate?
The IUPAC name of (2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate (CID 122216859) is (2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate.
What is the SMILES notation for (2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate?
The canonical SMILES for (2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate is CC(=O)OC1(C#N)CC2CCC1C=C2O[Si](C)(C)C.
What is the InChIKey of (2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate?
The InChIKey is RLOUMEDMBOSHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3Si/c1-10(16)17-14(9-15)8-11-5-6-12(14)7-13(11)18-19(2,3)4/h7,11-12H,5-6,8H2,1-4H3.
What are the key properties of (2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate?
(2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate has a molecular weight of 279.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl) acetate is sourced from PubChem (CID 122216859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).