| SpectraBase Compound ID | ASeKGtAgivI |
|---|---|
| InChI | InChI=1S/C16H23NO6/c1-4-5-6-7-8-16(18)23-11-12-9-14(21-2)15(22-3)10-13(12)17(19)20/h9-10H,4-8,11H2,1-3H3 |
| InChIKey | IDBYKMJNDBADFD-UHFFFAOYSA-N |
| Mol Weight | 325.36 g/mol |
| Molecular Formula | C16H23NO6 |
| Exact Mass | 325.152537 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HM5Z8DFyboI |
|---|---|
| Name | Heptanoic acid, 4,5-dimethoxy-2-nitrobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 325.152537459 u |
| Formula | C16H23NO6 |
| InChI | InChI=1S/C16H23NO6/c1-4-5-6-7-8-16(18)23-11-12-9-14(21-2)15(22-3)10-13(12)17(19)20/h9-10H,4-8,11H2,1-3H3 |
| InChIKey | IDBYKMJNDBADFD-UHFFFAOYSA-N |
| Molecular Weight | 325.361 g/mol |
| SMILES | C1(=C(C=C(C(=C1)OC)OC)N(=O)=O)COC(CCCCCC)=O |