3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one

C17H28O2Si — CID 102020096

IUPAC3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
SMILESC/C=C(/O[Si](C)(C)C)C1CC2C(C)=CC1C(=O)C2(C)C
InChIInChI=1S/C17H28O2Si/c1-8-15(19-20(5,6)7)12-10-14-11(2)9-13(12)16(18)17(14,3)4/h8-9,12-14H,10H2,1-7H3/b15-8+
InChIKeyNYSGMCZRGAJPJB-OVCLIPMQSA-N
MW292.50 g/mol
LogP4.55
Rot. Bonds3

About 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one

3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one (PubChem CID 102020096) has the molecular formula C17H28O2Si and a molecular weight of 292.50 g/mol. Its IUPAC name is 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
PubChem CID102020096
Molecular FormulaC17H28O2Si
Molecular Weight292.50 g/mol
Exact Mass292.19
IUPAC Name3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one
SMILESC/C=C(/O[Si](C)(C)C)C1CC2C(C)=CC1C(=O)C2(C)C
InChIInChI=1S/C17H28O2Si/c1-8-15(19-20(5,6)7)12-10-14-11(2)9-13(12)16(18)17(14,3)4/h8-9,12-14H,10H2,1-7H3/b15-8+
InChIKeyNYSGMCZRGAJPJB-OVCLIPMQSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.50
LogP ≤ 54.55
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one (CID 102020096) is 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one is C/C=C(/O[Si](C)(C)C)C1CC2C(C)=CC1C(=O)C2(C)C.
What is the InChIKey of 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is NYSGMCZRGAJPJB-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H28O2Si/c1-8-15(19-20(5,6)7)12-10-14-11(2)9-13(12)16(18)17(14,3)4/h8-9,12-14H,10H2,1-7H3/b15-8+.
What are the key properties of 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one?
3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 292.50 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-7-[(E)-1-trimethylsilyloxyprop-1-enyl]bicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 102020096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).