3-octadecyloxolane-2,5-dione

• ChemBase ID: 111833
• Molecular Formular: C22H40O3
• Molecular Mass: 352.5512
• Monoisotopic Mass: 352.29774514
• SMILES: CCCCCCCCCCCCCCCCCCC1CC(=O)OC1=O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCC1CC(=O)OC1=O
• InChI: InChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h20H,2-19H2,1H3
• InChIKey: ZJFCVUTYZHUNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-octadecyloxolane-2,5-dione
• IUPAC Traditional name: 3-octadecyloxolane-2,5-dione
• Synonyms: OCTADECYLSUCCINIC ANHYDRIDE

Database IDs

• CAS Number: 47458-32-2
• PubChem SID: 162098122
• PubChem CID: 96562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.836343
• LogD (pH = 7.4): 7.836343
• Log P: 7.836343
• Molar Refractivity: 103.1231 cm^3
• Polarizability: 41.3596 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 78°C

DETAILS

MP Biomedicals - 05221220

MP Biomedicals Rare Chemical collection