2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H32O5Si — CID 66646309

IUPAC2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCO[Si](OCC)(OCC)C(CC)C12C=CC(CC1(C)C(=O)O)C2
InChIInChI=1S/C18H32O5Si/c1-6-15(24(21-7-2,22-8-3)23-9-4)18-11-10-14(13-18)12-17(18,5)16(19)20/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,19,20)
InChIKeyKUKDPGXGXJJSRK-UHFFFAOYSA-N
MW356.54 g/mol
LogP3.87
Rot. Bonds10

About 2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 66646309) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is 2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID66646309
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCO[Si](OCC)(OCC)C(CC)C12C=CC(CC1(C)C(=O)O)C2
InChIInChI=1S/C18H32O5Si/c1-6-15(24(21-7-2,22-8-3)23-9-4)18-11-10-14(13-18)12-17(18,5)16(19)20/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,19,20)
InChIKeyKUKDPGXGXJJSRK-UHFFFAOYSA-N
XLogP3.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 66646309) is 2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCO[Si](OCC)(OCC)C(CC)C12C=CC(CC1(C)C(=O)O)C2.
What is the InChIKey of 2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KUKDPGXGXJJSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-6-15(24(21-7-2,22-8-3)23-9-4)18-11-10-14(13-18)12-17(18,5)16(19)20/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,19,20).
What are the key properties of 2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 356.54 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-triethoxysilylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 66646309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).