Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid 2-ethoxyethyl ester

Details:

 1. Introduction of Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid 2-ethoxyethyl ester

 

The Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid 2-ethoxyethyl ester, with its CAS NO 46399-60-4, is a kind of colorless liquid. It has synonyms of Bicyclo[2.2.1]hept-5-ene-2-carboxylicacid, 2-ethoxyethyl ester. Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid 2-ethoxyethyl ester should be stored in shady and cool warehouse.


2. Properties of Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid 2-ethoxyethyl ester

 

(1) XLogP3-AA 1.7  (2) H-Bond Acceptor 3  (3) Rotatable Bond Count 6
(4) Exact Mass 210.125594  (5) MonoIsotopic Mass 210.125594 (6) Topological Polar Surface Area 35.5
(7) Heavy Atom Count 15  (8) Complexity 260 (9) Undefined Atom Stereocenter Count 3
(10) Covalently-Bonded Unit Count 1 (11) Feature 3D Acceptor Count 2
(12) Feature 3D Ring Count 1 (13) Effective Rotor Count 6.6 (14) Conformer Sampling RMSD 0.8
(15) CID Conformer Count 216
 

3. Structure descriptors of Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid 2-ethoxyethyl ester

 

IUPAC Name: 2-ethoxyethyl bicyclo[2.2.1]hept-2-ene-5-carboxylate

InChI: InChI=1S/C12H18O3/c1-2-14-5-6-15-12(13)11-8-9-3-4-10(11)7-9/h3-4,9-11H,
2,5-8H2,1H3

InChIKey: NNCLXDFOVCATLM-UHFFFAOYSA-N

Canonical SMILES : CCOCCOC(=O)C1CC2CC1C=C2