(3-propyloxetan-3-yl)methyl 4-iodobenzoate

• ChemBase ID: 117172
• Molecular Formular: C14H17IO3
• Molecular Mass: 360.18745
• Monoisotopic Mass: 360.0222424
• SMILES: C(=O)(c1ccc(cc1)I)OCC1(COC1)CCC
• Canonical SMILES: CCCC1(COC(=O)c2ccc(cc2)I)COC1
• InChI: InChI=1S/C14H17IO3/c1-2-7-14(8-17-9-14)10-18-13(16)11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3
• InChIKey: DQCIHZKPGUJKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-propyloxetan-3-yl)methyl 4-iodobenzoate
• IUPAC Traditional name: (3-propyloxetan-3-yl)methyl 4-iodobenzoate
• Synonyms: (3-propyloxetan-3-yl)methyl 4-iodobenzoate

Database IDs

• PubChem SID: 162107174
• PubChem CID: 22368325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.01727
• LogD (pH = 7.4): 4.01727
• Log P: 4.01727
• Molar Refractivity: 78.8294 cm^3
• Polarizability: 30.904806 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.173

Product Information

• Purity: 95+%