4I1
Summary
| Name: | Petroselinic acid |
| Formula: | C18 H34 O2 |
| Formal charge: | 0 |
| Formula weight: | 282.461 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{Z})-octadec-6-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- |
| InChIKey | InChI | 1.03 | CNVZJPUDSLNTQU-SEYXRHQNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCC\C=C/CCCCC(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCC=CCCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCC/C=C\CCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC=CCCCCC(=O)O |
