| SpectraBase Compound ID | ITF1OQSShSG |
|---|---|
| InChI | InChI=1S/C29H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31-29(30)26(4)28-21-19-27(20-22-28)24-25(2)3/h19-22,25-26H,5-18,23-24H2,1-4H3 |
| InChIKey | ZFCLAIYDFMXKCX-UHFFFAOYSA-N |
| Mol Weight | 430.7 g/mol |
| Molecular Formula | C29H50O2 |
| Exact Mass | 430.381081 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Buw0HQcJt27 |
|---|---|
| Name | Ibuprofen, hexadecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 430.381080848 u |
| Formula | C29H50O2 |
| InChI | InChI=1S/C29H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31-29(30)26(4)28-21-19-27(20-22-28)24-25(2)3/h19-22,25-26H,5-18,23-24H2,1-4H3 |
| InChIKey | ZFCLAIYDFMXKCX-UHFFFAOYSA-N |
| Molecular Weight | 430.717 g/mol |
| SMILES | C1=CC(=CC=C1CC(C)C)C(C(=O)OCCCCCCCCCCCCCCCC)C |