| SpectraBase Compound ID | 2MazwAgjrIT |
|---|---|
| InChI | InChI=1S/C18H25NO6/c1-4-5-6-7-8-12-24-16(20)18(2,3)17(21)25-15-11-9-10-14(13-15)19(22)23/h9-11,13H,4-8,12H2,1-3H3 |
| InChIKey | HHQBNERZNBFSDE-UHFFFAOYSA-N |
| Mol Weight | 351.4 g/mol |
| Molecular Formula | C18H25NO6 |
| Exact Mass | 351.168188 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5zyRpsbqRT5 |
|---|---|
| Name | Dimethylmalonic acid, heptyl 3-nitrophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 351.168187523 u |
| Formula | C18H25NO6 |
| InChI | InChI=1S/C18H25NO6/c1-4-5-6-7-8-12-24-16(20)18(2,3)17(21)25-15-11-9-10-14(13-15)19(22)23/h9-11,13H,4-8,12H2,1-3H3 |
| InChIKey | HHQBNERZNBFSDE-UHFFFAOYSA-N |
| Molecular Weight | 351.399 g/mol |
| SMILES | CCCCCCCOC(C(C(OC1=CC(=CC=C1)N(=O)=O)=O)(C)C)=O |