methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate

• ChemBase ID: 291785
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: COC(=O)C12CCC(CO)(CC1)CC2
• Canonical SMILES: OCC12CCC(CC1)(CC2)C(=O)OC
• InChI: InChI=1S/C11H18O3/c1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11/h12H,2-8H2,1H3
• InChIKey: CNDFZCWNUACFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate
• IUPAC Traditional name: methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate
• Synonyms: Methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate

Database IDs

• CAS Number: 94994-15-7
• MDL Number: MFCD14706160
• PubChem SID: 180677316
• PubChem CID: 46864123

CALCULATED PROPERTIES

• Acid pKa: 18.485085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.434634
• LogD (pH = 7.4): 1.434634
• Log P: 1.434634
• Molar Refractivity: 52.1122 cm^3
• Polarizability: 20.93697 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%