3-[(1E)-oct-1-en-1-yl]oxolane-2,5-dione

• ChemBase ID: 287424
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: CCCCCC/C=C/C1CC(=O)OC1=O
• Canonical SMILES: CCCCCC/C=C/C1CC(=O)OC1=O
• InChI: InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h7-8,10H,2-6,9H2,1H3/b8-7+
• InChIKey: FLISWPFVWWWNNP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1E)-oct-1-en-1-yl]oxolane-2,5-dione
• IUPAC Traditional name: 3-[(1E)-oct-1-en-1-yl]oxolane-2,5-dione
• Synonyms: 3-(Oct-1-en-1-yl)dihydrofuran-2,5-dione

Database IDs

• CAS Number: 7757-96-2
• MDL Number: MFCD00014546
• PubChem SID: 180672955
• PubChem CID: 5362721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0287342
• LogD (pH = 7.4): 3.0287342
• Log P: 3.0287342
• Molar Refractivity: 58.2297 cm^3
• Polarizability: 22.704977 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%