2-ethyladamantan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

• ChemBase ID: 795782
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: C12CC(CC1C(=O)OC1(C3CC4CC1CC(C4)C3)CC)C=C2
• Canonical SMILES: CCC1(OC(=O)C2CC3CC2C=C3)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C20H28O2/c1-2-20(16-7-13-5-14(9-16)10-17(20)8-13)22-19(21)18-11-12-3-4-15(18)6-12/h3-4,12-18H,2,5-11H2,1H3
• InChIKey: WDKWRJUAIFFOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyladamantan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• IUPAC Traditional name: 2-ethyladamantan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• Synonyms: 2-EthyladaMantan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

Database IDs

• CAS Number: 328087-87-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.318774
• LogD (pH = 7.4): 4.318774
• Log P: 4.318774
• Molar Refractivity: 87.038 cm^3
• Polarizability: 34.44528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%