ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate

• ChemBase ID: 80367
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: O=C(C1C2C=CC(C1)CC2)OCC
• Canonical SMILES: CCOC(=O)C1CC2CCC1C=C2
• InChI: InChI=1S/C11H16O2/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8/h3,5,8-10H,2,4,6-7H2,1H3
• InChIKey: INGCFUDUPJPKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate
• IUPAC Traditional name: ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate
• Synonyms: ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate

Database IDs

• CAS Number: 42858-39-9; 42858-29-9
• MDL Number: MFCD00180288
• PubChem SID: 162067487
• PubChem CID: 2776052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1412492
• LogD (pH = 7.4): 2.1412492
• Log P: 2.1412492
• Molar Refractivity: 51.7752 cm^3
• Polarizability: 20.05435 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%