1-(4-iodophenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

• ChemBase ID: 117048
• Molecular Formular: C14H17IO3
• Molecular Mass: 360.18745
• Monoisotopic Mass: 360.0222424
• SMILES: C12(OCC(CO2)(CO1)CCC)c1ccc(cc1)I
• Canonical SMILES: CCCC12COC(OC1)(OC2)c1ccc(cc1)I
• InChI: InChI=1S/C14H17IO3/c1-2-7-13-8-16-14(17-9-13,18-10-13)11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3
• InChIKey: RHPSSAOVLINMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
• IUPAC Traditional name: 1-(4-iodophenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
• Synonyms: 1-(4-iodophenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

Database IDs

• MDL Number: MFCD21091987
• PubChem SID: 162101903
• PubChem CID: 15021958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3052926
• LogD (pH = 7.4): 4.3052926
• Log P: 4.3052926
• Molar Refractivity: 78.2408 cm^3
• Polarizability: 30.817884 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.345

Product Information

• Purity: 95%