LNB
Summary
| Name: | (9Z,12E)-12-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 | (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid |
| OpenEye OEToolkits | 1.5.0 | (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCCCCCC/C=C\CC(=C/CCCCC)\[N+]([O-])=O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | CCCCCC=C(CC=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=C(CC=CCCCCCCCC(=O)O)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+ |
| InChIKey | InChI | 1.03 | ZYFTUIURWQWFKQ-QIAGQCQHSA-N |
