| SpectraBase Compound ID | LBmcBOmKJ9m |
|---|---|
| InChI | InChI=1S/C22H36O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-26-22(24)18-16-17-21(23)25-19-6-4-2/h4,6H,3,5,7-13,16-20H2,1-2H3/b6-4+ |
| InChIKey | VONIDXBVBAZXSF-GQCTYLIASA-N |
| Mol Weight | 364.5 g/mol |
| Molecular Formula | C22H36O4 |
| Exact Mass | 364.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LD9zDeeBIMP |
|---|---|
| Name | Glutaric acid, tridec-2-yn-1-yl but-2-en-1-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 364.261359635 u |
| Formula | C22H36O4 |
| InChI | InChI=1S/C22H36O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-26-22(24)18-16-17-21(23)25-19-6-4-2/h4,6H,3,5,7-13,16-20H2,1-2H3/b6-4+ |
| InChIKey | VONIDXBVBAZXSF-GQCTYLIASA-N |
| Molecular Weight | 364.526 g/mol |
| SMILES | C(CCC(OCC#CCCCCCCCCCC)=O)C(OC\C=C\C)=O |