| SpectraBase Compound ID | FpPPyZQQC2Y |
|---|---|
| InChI | InChI=1S/C30H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-30(31)27(4)29-22-20-28(21-23-29)25-26(2)3/h20-23,26-27H,5-19,24-25H2,1-4H3 |
| InChIKey | CZJRTYJMXKJDGM-UHFFFAOYSA-N |
| Mol Weight | 444.7 g/mol |
| Molecular Formula | C30H52O2 |
| Exact Mass | 444.396731 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9mLqWuYSdLr |
|---|---|
| Name | Ibuprofen, heptadecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 444.396730912 u |
| Formula | C30H52O2 |
| InChI | InChI=1S/C30H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-30(31)27(4)29-22-20-28(21-23-29)25-26(2)3/h20-23,26-27H,5-19,24-25H2,1-4H3 |
| InChIKey | CZJRTYJMXKJDGM-UHFFFAOYSA-N |
| Molecular Weight | 444.744 g/mol |
| SMILES | C1=CC(=CC=C1CC(C)C)C(C(=O)OCCCCCCCCCCCCCCCCC)C |