tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

C12H18O2 — CID 54466647

IUPACtert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC2CCC1C2
InChIInChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h7-9H,4-6H2,1-3H3
InChIKeyXFIUUOQEURYTKL-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds1

About tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 54466647) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID54466647
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nametert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC2CCC1C2
InChIInChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h7-9H,4-6H2,1-3H3
InChIKeyXFIUUOQEURYTKL-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 54466647) is tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=CC2CCC1C2.
What is the InChIKey of tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is XFIUUOQEURYTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8/h7-9H,4-6H2,1-3H3.
What are the key properties of tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54466647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).