| SpectraBase Compound ID | bUwv0zNHZQ |
|---|---|
| InChI | InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10+,11-,12-,15+/m1/s1 |
| InChIKey | WBLTVUMJMJIOGQ-YCGCYHNXSA-N |
| Mol Weight | 250.34 g/mol |
| Molecular Formula | C15H22O3 |
| Exact Mass | 250.156895 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AzirVP08PKi |
|---|---|
| Name | Pentalenic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 250.156894565 u |
| Formula | C15H22O3 |
| InChI | InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10+,11-,12-,15+/m1/s1 |
| InChIKey | WBLTVUMJMJIOGQ-YCGCYHNXSA-N |
| Molecular Weight | 250.338 g/mol |
| SMILES | [C@@]12([C@@]3([C@](C(=C2)C(=O)O)(CC[C@]3(C)[H])[H])CC([C@@]1(O)[H])(C)C)[H] |