oxepane-2,7-dione

• ChemBase ID: 287037
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: O=C1CCCCC(=O)O1
• Canonical SMILES: O=C1CCCCC(=O)O1
• InChI: InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2
• InChIKey: JPSKCQCQZUGWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxepane-2,7-dione
• IUPAC Traditional name: oxepane-2,7-dione
• Synonyms: Oxepane-2,7-dione

Database IDs

• CAS Number: 2035-75-8
• MDL Number: MFCD01593588
• PubChem SID: 180672568
• PubChem CID: 567658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6248264
• LogD (pH = 7.4): 0.6248264
• Log P: 0.6248264
• Molar Refractivity: 29.5336 cm^3
• Polarizability: 11.971691 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%