2,5-dioxopyrrolidin-1-yl (15Z)-tetracos-15-enoate

• ChemBase ID: 177938
• Molecular Formular: C28H49NO4
• Molecular Mass: 463.69296
• Monoisotopic Mass: 463.36615905
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C28H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)33-29-26(30)24-25-27(29)31/h9-10H,2-8,11-25H2,1H3/b10-9-
• InChIKey: LMDKSTRSSZZWDK-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (15Z)-tetracos-15-enoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (15Z)-tetracos-15-enoate
• Synonyms: (15Z)-15-Tetracosenoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; 1-[[(15Z)-1-Oxo-15-tetracosenyl]oxy]-2,5-pyrrolidinedione; Succinimidyl Nervonate

Database IDs

• CAS Number: 191354-88-8
• PubChem SID: 164233848
• PubChem CID: 45040426

CALCULATED PROPERTIES

• Acid pKa: 17.709124
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.820796
• LogD (pH = 7.4): 8.820796
• Log P: 8.820796
• Molar Refractivity: 135.562 cm^3
• Polarizability: 53.37398 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hot Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 53-54°C

Safety Information

• Storage Condition: -20°C Freezer