1-methylcyclopentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

• ChemBase ID: 288452
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: O=C(C1C2CC(C=C2)C1)OC1(C)CCCC1
• Canonical SMILES: O=C(C1CC2CC1C=C2)OC1(C)CCCC1
• InChI: InChI=1S/C14H20O2/c1-14(6-2-3-7-14)16-13(15)12-9-10-4-5-11(12)8-10/h4-5,10-12H,2-3,6-9H2,1H3
• InChIKey: KRJJDXSTPKETCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclopentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• IUPAC Traditional name: 1-methylcyclopentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• Synonyms: 1-Methylcyclopentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

Database IDs

• CAS Number: 369648-89-5
• PubChem SID: 180673983
• PubChem CID: 21960938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.975151
• LogD (pH = 7.4): 2.975151
• Log P: 2.975151
• Molar Refractivity: 63.477 cm^3
• Polarizability: 24.85028 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%