ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate

C11H16O2 — CID 548790

IUPACethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCOC(=O)CC1CC2C=CC1C2
InChIInChI=1S/C11H16O2/c1-2-13-11(12)7-10-6-8-3-4-9(10)5-8/h3-4,8-10H,2,5-7H2,1H3
InChIKeyAEQDHLBSBIYNNI-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds3

About ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate

ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 548790) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID548790
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCOC(=O)CC1CC2C=CC1C2
InChIInChI=1S/C11H16O2/c1-2-13-11(12)7-10-6-8-3-4-9(10)5-8/h3-4,8-10H,2,5-7H2,1H3
InChIKeyAEQDHLBSBIYNNI-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
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-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 548790) is ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate is CCOC(=O)CC1CC2C=CC1C2.
What is the InChIKey of ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is AEQDHLBSBIYNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-13-11(12)7-10-6-8-3-4-9(10)5-8/h3-4,8-10H,2,5-7H2,1H3.
What are the key properties of ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 180.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 548790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).