| SpectraBase Spectrum ID |
KrFLSEeU32G |
| Name |
(9Z,12Z)-Octadeca-9,12-dienoic acid 4-[(1S,2R)-3,3-dimethyl-2-(3-oxo-butyl)-cyclobutyl]-pent-4-enyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
500.422945660 u |
| Formula |
C33H56O3 |
| InChI |
InChI=1S/C33H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(35)36-26-21-22-28(2)30-27-33(4,5)31(30)25-24-29(3)34/h10-11,13-14,30-31H,2,6-9,12,15-27H2,1,3-5H3/b11-10-,14-13-/t30-,31-/m1/s1 |
| InChIKey |
FNYDLNLBDSWCRW-DUXZVNGYSA-N |
| Molecular Weight |
500.808 g/mol |
| SMILES |
[C@@]1([C@](C(C)(C)C1)(CCC(=O)C)[H])(C(=C)CCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.973722 |
![(9Z,12Z)-Octadeca-9,12-dienoic acid 4-[(1S,2R)-3,3-dimethyl-2-(3-oxo-butyl)-cyclobutyl]-pent-4-enyl ester](/api/spectrum/KrFLSEeU32G/structure.png?h=300&w=458 "(9Z,12Z)-Octadeca-9,12-dienoic acid 4-[(1S,2R)-3,3-dimethyl-2-(3-oxo-butyl)-cyclobutyl]-pent-4-enyl ester")
