1,4-dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate

• ChemBase ID: 287946
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: O=C(C12CCC(CC1)(C(=O)OC)CC2)OC
• Canonical SMILES: COC(=O)C12CCC(CC1)(CC2)C(=O)OC
• InChI: InChI=1S/C12H18O4/c1-15-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-2/h3-8H2,1-2H3
• InChIKey: HDOVTVDGSLEUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate
• Synonyms: Dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate

Database IDs

• CAS Number: 1459-96-7
• MDL Number: MFCD01312167
• PubChem SID: 180673477
• PubChem CID: 2802857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0529919
• LogD (pH = 7.4): 2.0529919
• Log P: 2.0529919
• Molar Refractivity: 56.8238 cm^3
• Polarizability: 22.955135 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%