4-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane

• ChemBase ID: 281255
• Molecular Formular: C7H13IO2
• Molecular Mass: 256.08139
• Monoisotopic Mass: 255.99602766
• SMILES: C1(OC(CO1)CCI)(C)C
• Canonical SMILES: ICCC1COC(O1)(C)C
• InChI: InChI=1S/C7H13IO2/c1-7(2)9-5-6(10-7)3-4-8/h6H,3-5H2,1-2H3
• InChIKey: BABASTDSXZONTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane
• IUPAC Traditional name: 4-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane
• Synonyms: 4-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane

Database IDs

• MDL Number: MFCD11099967
• PubChem SID: 180666786
• PubChem CID: 13433456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8937352
• LogD (pH = 7.4): 1.8937352
• Log P: 1.8937352
• Molar Refractivity: 48.8717 cm^3
• Polarizability: 19.42886 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%