LNA
Summary
| Name: | (9E,12Z)-10-nitrooctadeca-9,12-dienoic acid |
| Formula: | C18 H31 N O4 |
| Formal charge: | 0 |
| Formula weight: | 325.443 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (9E,12Z)-10-nitrooctadeca-9,12-dienoic acid |
| OpenEye OEToolkits | 1.5.0 | (9E,12Z)-10-nitrooctadeca-9,12-dienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-][N+](=O)/C(=C/CCCCCCCC(=O)O)C\C=C/CCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC\C=C/CC(=C/CCCCCCCC(O)=O)\[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | CCCCCC=CCC(=CCCCCCCCC(O)=O)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCC\C=C/C/C(=C\CCCCCCCC(=O)O)/[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCC=CCC(=CCCCCCCCC(=O)O)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/b11-8-,17-15+ |
| InChIKey | InChI | 1.03 | LELVHAQTWXTCLY-XYWKCAQWSA-N |
