tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate

C13H18O3 — CID 14926792

IUPACtert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(15)11(14)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3
InChIKeyAXDCKOMPPMRPEG-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate

tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate (PubChem CID 14926792) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate
PubChem CID14926792
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nametert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(15)11(14)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3
InChIKeyAXDCKOMPPMRPEG-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate (CID 14926792) is tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate is CC(C)(C)OC(=O)C(=O)C1CC2C=CC1C2.
What is the InChIKey of tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate?
The InChIKey is AXDCKOMPPMRPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)16-12(15)11(14)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate?
tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate has a molecular weight of 222.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxoacetate is sourced from PubChem (CID 14926792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).