2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C17H28O4Si — CID 18755851

IUPAC2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCC(C)(C)C1(C(=O)O)C2C=CC(C2)C1(C[Si](C)(C)C)C(=O)O
InChIInChI=1S/C17H28O4Si/c1-15(2,3)17(14(20)21)12-8-7-11(9-12)16(17,13(18)19)10-22(4,5)6/h7-8,11-12H,9-10H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyZWOWSBBHZMIRCL-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.72
Rot. Bonds4

About 2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 18755851) has the molecular formula C17H28O4Si and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID18755851
Molecular FormulaC17H28O4Si
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCC(C)(C)C1(C(=O)O)C2C=CC(C2)C1(C[Si](C)(C)C)C(=O)O
InChIInChI=1S/C17H28O4Si/c1-15(2,3)17(14(20)21)12-8-7-11(9-12)16(17,13(18)19)10-22(4,5)6/h7-8,11-12H,9-10H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyZWOWSBBHZMIRCL-UHFFFAOYSA-N
XLogP3.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
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 2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of 2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 18755851) is 2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is CC(C)(C)C1(C(=O)O)C2C=CC(C2)C1(C[Si](C)(C)C)C(=O)O.
What is the InChIKey of 2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is ZWOWSBBHZMIRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4Si/c1-15(2,3)17(14(20)21)12-8-7-11(9-12)16(17,13(18)19)10-22(4,5)6/h7-8,11-12H,9-10H2,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 324.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(trimethylsilylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 18755851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).