3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H32O5Si — CID 23109827

IUPAC3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCO[Si](CCCOC(=O)C1(C)CC2C=CC1C2)(OCC)OCC
InChIInChI=1S/C18H32O5Si/c1-5-21-24(22-6-2,23-7-3)12-8-11-20-17(19)18(4)14-15-9-10-16(18)13-15/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyBVPMPZWXPUEPCJ-UHFFFAOYSA-N
MW356.54 g/mol
LogP3.57
Rot. Bonds11

About 3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 23109827) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is 3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID23109827
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCO[Si](CCCOC(=O)C1(C)CC2C=CC1C2)(OCC)OCC
InChIInChI=1S/C18H32O5Si/c1-5-21-24(22-6-2,23-7-3)12-8-11-20-17(19)18(4)14-15-9-10-16(18)13-15/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyBVPMPZWXPUEPCJ-UHFFFAOYSA-N
XLogP3.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 23109827) is 3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCO[Si](CCCOC(=O)C1(C)CC2C=CC1C2)(OCC)OCC.
What is the InChIKey of 3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BVPMPZWXPUEPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-5-21-24(22-6-2,23-7-3)12-8-11-20-17(19)18(4)14-15-9-10-16(18)13-15/h9-10,15-16H,5-8,11-14H2,1-4H3.
What are the key properties of 3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 356.54 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-triethoxysilylpropyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23109827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).