3-iodohexane

• ChemBase ID: 106822
• Molecular Formular: C6H13I
• Molecular Mass: 212.07189
• Monoisotopic Mass: 212.00619842
• SMILES: CCCC(I)CC
• Canonical SMILES: CCCC(CC)I
• InChI: InChI=1S/C6H13I/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3
• InChIKey: QQKICFXKOIDMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodohexane
• IUPAC Traditional name: 3-iodohexane
• Synonyms: 3-Didohexane; 3-IODOHEXANE

Database IDs

• CAS Number: 31294-91-4
• EC Number: 250-552-3
• PubChem SID: 162087714
• PubChem CID: 33018

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6110063
• LogD (pH = 7.4): 3.6110063
• Log P: 3.6110063
• Molar Refractivity: 42.4101 cm^3
• Polarizability: 16.753716 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201553

MP Biomedicals Rare Chemical collection