| SpectraBase Compound ID | HTxiwaDJfDH |
|---|---|
| InChI | InChI=1S/C20H32O4/c1-4-7-9-11-13-17-23-19(21)15-16-20(22)24-18(6-3)14-12-10-8-5-2/h15-16,18H,4-9,11,13-14,17H2,1-3H3/b16-15+ |
| InChIKey | NICQCFJTAGMDDP-FOCLMDBBSA-N |
| Mol Weight | 336.5 g/mol |
| Molecular Formula | C20H32O4 |
| Exact Mass | 336.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 385FjZhcopq |
|---|---|
| Name | Fumaric acid, heptyl non-5-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 336.230059506 u |
| Formula | C20H32O4 |
| InChI | InChI=1S/C20H32O4/c1-4-7-9-11-13-17-23-19(21)15-16-20(22)24-18(6-3)14-12-10-8-5-2/h15-16,18H,4-9,11,13-14,17H2,1-3H3/b16-15+ |
| InChIKey | NICQCFJTAGMDDP-FOCLMDBBSA-N |
| Molecular Weight | 336.472 g/mol |
| SMILES | C(\C=C\C(OC(CC#CCCC)CC)=O)(OCCCCCCC)=O |