| SpectraBase Spectrum ID |
7FQ7BRVxFZr |
| Name |
Pentalenic acid, 2me derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
278.188194694 u |
| Formula |
C17H26O3 |
| InChI |
InChI=1S/C17H26O3/c1-10-6-7-12-11(15(18)20-5)8-13-14(19-4)16(2,3)9-17(10,12)13/h8,10,12-14H,6-7,9H2,1-5H3/t10-,12+,13-,14-,17+/m1/s1 |
| InChIKey |
RROBNDVKPGDZLK-TVHFBRNDSA-N |
| Molecular Weight |
278.392 g/mol |
| SMILES |
[C@@]12([C@@]3([C@](C(=C2)C(=O)OC)(CC[C@]3(C)[H])[H])CC([C@@]1(OC)[H])(C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.837464 |
