94108-42-6 Purity
96%
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Specification
The molecular formula is C27H49NO3.
The synonyms are 94108-45-9, 1-(DOCOS-13-EN-1-YL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID, and EINECS 302-385-3.
The molecular weight is 435.7 g/mol.
The IUPAC name is 1-[(E)-docos-13-enyl]-5-oxopyrrolidine-3-carboxylic acid.
The InChI is InChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-24-25(27(30)31)23-26(28)29/h9-10,25H,2-8,11-24H2,1H3,(H,30,31)/b10-9+.
The InChIKey is CDCVCKDFKJKQJN-MDZDMXLPSA-N.
The canonical SMILES is CCCCCCCCC=CCCCCCCCCCCCCN1CC(CC1=O)C(=O)O.
The isomeric SMILES is CCCCCCCC/C=C/CCCCCCCCCCCCN1CC(CC1=O)C(=O)O.
The CAS number is 94108-45-9.