ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H20O2 — CID 69241051

IUPACethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1(C(C)C)CC2C=CC1C2
InChIInChI=1S/C13H20O2/c1-4-15-12(14)13(9(2)3)8-10-5-6-11(13)7-10/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyWGYROBIUKXWSCN-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.79
Rot. Bonds3

About ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 69241051) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID69241051
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1(C(C)C)CC2C=CC1C2
InChIInChI=1S/C13H20O2/c1-4-15-12(14)13(9(2)3)8-10-5-6-11(13)7-10/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyWGYROBIUKXWSCN-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 69241051) is ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1(C(C)C)CC2C=CC1C2.
What is the InChIKey of ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WGYROBIUKXWSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-15-12(14)13(9(2)3)8-10-5-6-11(13)7-10/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 69241051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).