2-methylbicyclo[2.2.1]hept-5-en-2-ol

• ChemBase ID: 83478
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: OC1(C2C=CC(C1)C2)C
• Canonical SMILES: CC1(O)CC2CC1C=C2
• InChI: InChI=1S/C8H12O/c1-8(9)5-6-2-3-7(8)4-6/h2-3,6-7,9H,4-5H2,1H3
• InChIKey: ZAVRBAGOQPJLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbicyclo[2.2.1]hept-5-en-2-ol
• IUPAC Traditional name: 2-methylbicyclo[2.2.1]hept-5-en-2-ol
• Synonyms: 2-methylbicyclo[2.2.1]hept-5-en-2-ol

Database IDs

• MDL Number: MFCD00101809
• PubChem SID: 162070596
• PubChem CID: 548695

CALCULATED PROPERTIES

• Acid pKa: 19.302322
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9430457
• LogD (pH = 7.4): 0.94304585
• Log P: 0.94304585
• Molar Refractivity: 37.6473 cm^3
• Polarizability: 14.38512 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true