methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C12H18O2Si — CID 135004196

IUPACmethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C([Si](C)(C)C)C2C=CC1C2
InChIInChI=1S/C12H18O2Si/c1-14-12(13)10-8-5-6-9(7-8)11(10)15(2,3)4/h5-6,8-9H,7H2,1-4H3
InChIKeyGJZQJZCOZLHWAT-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.54
Rot. Bonds2

About methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 135004196) has the molecular formula C12H18O2Si and a molecular weight of 222.36 g/mol. Its IUPAC name is methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID135004196
Molecular FormulaC12H18O2Si
Molecular Weight222.36 g/mol
Exact Mass222.11
IUPAC Namemethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C([Si](C)(C)C)C2C=CC1C2
InChIInChI=1S/C12H18O2Si/c1-14-12(13)10-8-5-6-9(7-8)11(10)15(2,3)4/h5-6,8-9H,7H2,1-4H3
InChIKeyGJZQJZCOZLHWAT-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.54
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 methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 135004196) is methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C([Si](C)(C)C)C2C=CC1C2.
What is the InChIKey of methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is GJZQJZCOZLHWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2Si/c1-14-12(13)10-8-5-6-9(7-8)11(10)15(2,3)4/h5-6,8-9H,7H2,1-4H3.
What are the key properties of methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 222.36 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 135004196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).