4-iodobutyl benzoate

• ChemBase ID: 84648
• Molecular Formular: C11H13IO2
• Molecular Mass: 304.12419
• Monoisotopic Mass: 303.99602766
• SMILES: O=C(c1ccccc1)OCCCCI
• Canonical SMILES: ICCCCOC(=O)c1ccccc1
• InChI: InChI=1S/C11H13IO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
• InChIKey: VVPUIKNICYCXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobutyl benzoate
• IUPAC Traditional name: 4-iodobutyl benzoate
• Synonyms: 4-iodobutyl benzoate

Database IDs

• MDL Number: MFCD00277719
• PubChem SID: 162071764
• PubChem CID: 284211

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.834308
• LogD (pH = 7.4): 3.834308
• Log P: 3.834308
• Molar Refractivity: 65.1688 cm^3
• Polarizability: 25.24877 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true