methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

• ChemBase ID: 79941
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: O=C(C1C2C=CC(C1)C2)OC
• Canonical SMILES: COC(=O)C1CC2CC1C=C2
• InChI: InChI=1S/C9H12O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
• InChIKey: RMAZRAQKPTXZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6203-08-3
• MDL Number: MFCD00167592
• PubChem SID: 162044704
• PubChem CID: 250075

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3398725
• LogD (pH = 7.4): 1.3398725
• Log P: 1.3398725
• Molar Refractivity: 42.4256 cm^3
• Polarizability: 16.375399 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%