methyl 5-(iodomethyl)-2-methyl-4,5-dihydrofuran-3-carboxylate

• ChemBase ID: 240985
• Molecular Formular: C8H11IO3
• Molecular Mass: 282.07561
• Monoisotopic Mass: 281.97529221
• SMILES: C1(=C(OC(C1)CI)C)C(=O)OC
• Canonical SMILES: ICC1OC(=C(C1)C(=O)OC)C
• InChI: InChI=1S/C8H11IO3/c1-5-7(8(10)11-2)3-6(4-9)12-5/h6H,3-4H2,1-2H3
• InChIKey: UXXASVLAMOKINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(iodomethyl)-2-methyl-4,5-dihydrofuran-3-carboxylate
• IUPAC Traditional name: methyl 5-(iodomethyl)-2-methyl-4,5-dihydrofuran-3-carboxylate
• Synonyms: methyl 5-(iodomethyl)-2-methyl-4,5-dihydrofuran-3-carboxylate

Database IDs

• MDL Number: MFCD22628349
• PubChem SID: 164296895
• PubChem CID: 11346566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.613069
• LogD (pH = 7.4): 1.613069
• Log P: 1.613069
• Molar Refractivity: 54.6337 cm^3
• Polarizability: 21.16713 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.66

Product Information

• Purity: 95%