ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate

C17H30O3Si — CID 140780122

IUPACethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(CC2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O3Si/c1-7-19-16(18)14-12-8-10-13(11-9-12)15(14)20-21(5,6)17(2,3)4/h8,10,12-15H,7,9,11H2,1-6H3
InChIKeyPQLAVSQPBBKRIG-UHFFFAOYSA-N
MW310.51 g/mol
LogP4.15
Rot. Bonds4

About ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 140780122) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID140780122
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Nameethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(CC2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O3Si/c1-7-19-16(18)14-12-8-10-13(11-9-12)15(14)20-21(5,6)17(2,3)4/h8,10,12-15H,7,9,11H2,1-6H3
InChIKeyPQLAVSQPBBKRIG-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 140780122) is ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate is CCOC(=O)C1C2C=CC(CC2)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is PQLAVSQPBBKRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-7-19-16(18)14-12-8-10-13(11-9-12)15(14)20-21(5,6)17(2,3)4/h8,10,12-15H,7,9,11H2,1-6H3.
What are the key properties of ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 310.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 140780122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).