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

C13H20O2Si — CID 13379872

IUPACethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C([Si](C)(C)C)C2C=CC1C2
InChIInChI=1S/C13H20O2Si/c1-5-15-13(14)11-9-6-7-10(8-9)12(11)16(2,3)4/h6-7,9-10H,5,8H2,1-4H3
InChIKeyPYWZXHFROWWGCP-UHFFFAOYSA-N
MW236.39 g/mol
LogP2.93
Rot. Bonds3

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

ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 13379872) has the molecular formula C13H20O2Si and a molecular weight of 236.39 g/mol. Its IUPAC name is ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID13379872
Molecular FormulaC13H20O2Si
Molecular Weight236.39 g/mol
Exact Mass236.12
IUPAC Nameethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C([Si](C)(C)C)C2C=CC1C2
InChIInChI=1S/C13H20O2Si/c1-5-15-13(14)11-9-6-7-10(8-9)12(11)16(2,3)4/h6-7,9-10H,5,8H2,1-4H3
InChIKeyPYWZXHFROWWGCP-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.39
LogP ≤ 52.93
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 ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 13379872) is ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCOC(=O)C1=C([Si](C)(C)C)C2C=CC1C2.
What is the InChIKey of ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is PYWZXHFROWWGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2Si/c1-5-15-13(14)11-9-6-7-10(8-9)12(11)16(2,3)4/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 236.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 13379872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).