3-(16-methylheptadecyl)oxolane-2,5-dione

• ChemBase ID: 112351
• Molecular Formular: C22H40O3
• Molecular Mass: 352.5512
• Monoisotopic Mass: 352.29774514
• SMILES: CC(C)CCCCCCCCCCCCCCCC1CC(=O)OC1=O
• Canonical SMILES: CC(CCCCCCCCCCCCCCCC1CC(=O)OC1=O)C
• InChI: InChI=1S/C22H40O3/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-18-21(23)25-22(20)24/h19-20H,3-18H2,1-2H3
• InChIKey: XRAJHWOOOMPDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(16-methylheptadecyl)oxolane-2,5-dione
• IUPAC Traditional name: 3-(16-methylheptadecyl)oxolane-2,5-dione
• Synonyms: ISOOCTADECYL SUCCINIC ANHYDRIDE

Database IDs

• CAS Number: 41375-88-6
• PubChem SID: 162098178
• PubChem CID: 536991

CALCULATED PROPERTIES

• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.678793
• LogD (pH = 7.4): 7.678793
• Log P: 7.678793
• Molar Refractivity: 103.0707 cm^3
• Polarizability: 41.3596 Å^3

DETAILS

MP Biomedicals - 05223595

MP Biomedicals Rare Chemical collection