| SpectraBase Compound ID | 307bpqsBhGk |
|---|---|
| InChI | InChI=1S/C26H38O4/c1-4-5-6-7-14-19-29-24(27)26(2,3)25(28)30-23(22-17-12-9-13-18-22)20-21-15-10-8-11-16-21/h9-10,12-13,15,17-18,21,23H,4-8,11,14,16,19-20H2,1-3H3 |
| InChIKey | UKANIDFILJAQNW-UHFFFAOYSA-N |
| Mol Weight | 414.6 g/mol |
| Molecular Formula | C26H38O4 |
| Exact Mass | 414.27701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Jvy2ZBDkcOr |
|---|---|
| Name | Dimethylmalonic acid, heptyl 1-phenyl-2-(cyclohex-2-enyl)ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.277009700 u |
| Formula | C26H38O4 |
| InChI | InChI=1S/C26H38O4/c1-4-5-6-7-14-19-29-24(27)26(2,3)25(28)30-23(22-17-12-9-13-18-22)20-21-15-10-8-11-16-21/h9-10,12-13,15,17-18,21,23H,4-8,11,14,16,19-20H2,1-3H3 |
| InChIKey | UKANIDFILJAQNW-UHFFFAOYSA-N |
| Molecular Weight | 414.586 g/mol |
| SMILES | C1=CC=C(C=C1)C(OC(=O)C(C)(C)C(OCCCCCCC)=O)CC1C=CCCC1 |