(E)-3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)prop-2-enoic acid

Systemtic Name: (E)-3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)prop-2-enoic acid Openeye Name: (E)-3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)prop-2-enoic acid CAS Name: (E)-3-[3,5-dimethyl-4-(1-oxooctadecyl)-1H-pyrrol-2-yl]-2-propenoic acid IUPAC Name: (E)-3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)prop-2-enoic acid Traditional Name: (E)-3-(3,5-dimethyl-4-stearoyl-1H-pyrrol-2-yl)acrylic acid Formula: C27H45NO3 MolecularWeight: 431.6511

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)C1=C(NC(=C1C)C=CC(=O)O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)C1=C(NC(=C1C)/C=C/C(=O)O)C

InChI

InChI=1S/C27H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)27-22(2)24(28-23(27)3)20-21-26(30)31/h20-21,28H,4-19H2,1-3H3,(H,30,31)/b21-20+