Molecule ID: 11645581

IUPAC Name: (E)-9-nitrooctadec-9-enoic acid

Description: The molecule is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 9. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a nitro fatty acid. It derives from an elaidic acid.

SMILES: CCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]

SELFIES: [C][C][C][C][C][C][C][C][/C][=C][Branch1][=N][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][N+1][=Branch1][C][=O][O-1]

InChI: InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+

Molecular Properties:
- Polar Surface Area: 83.1 Ų
- LogP: 6.7