3-(hexadec-1-en-1-yl)oxolane-2,5-dione

• ChemBase ID: 110567
• Molecular Formular: C20H34O3
• Molecular Mass: 322.48216
• Monoisotopic Mass: 322.25079495
• SMILES: CCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O
• Canonical SMILES: CCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O
• InChI: InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19(21)23-20(18)22/h15-16,18H,2-14,17H2,1H3
• InChIKey: RSPWVGZWUBNLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadec-1-en-1-yl)oxolane-2,5-dione
• IUPAC Traditional name: 3-(hexadec-1-en-1-yl)oxolane-2,5-dione
• Synonyms: HEXADECENYL SUCCINIC ANHYDRIDE

Database IDs

• CAS Number: 32072-96-1
• EC Number: 250-911-4
• PubChem SID: 162096474
• PubChem CID: 5354625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5852838
• LogD (pH = 7.4): 6.5852838
• Log P: 6.5852838
• Molar Refractivity: 95.0377 cm^3
• Polarizability: 37.433315 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.954 g/ml

DETAILS

MP Biomedicals - 05215557

MP Biomedicals Rare Chemical collection