| SpectraBase Compound ID | JMvr5S85WCy |
|---|---|
| InChI | InChI=1S/C44H55ClO4/c1-3-5-6-7-8-9-17-20-23-26-30-39-42(47)35-38(28-4-2)36-43(39)49-44(48)31-27-24-21-18-15-13-11-10-12-14-16-19-22-25-29-37-32-33-41(46)40(45)34-37/h10-16,18-19,21-22,24-25,27,29,31-36,46-47H,3-9,17,20,23,26,28,30H2,1-2H3/b12-10+,13-11+,16-14+,18-15+,22-19+,24-21+,29-25+,31-27- |
| InChIKey | BPCJJAYJGVPIQV-AEGBEEKXSA-N |
| Mol Weight | 683.4 g/mol |
| Molecular Formula | C44H55ClO4 |
| Exact Mass | 682.378888 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LnvuFMWMCLi |
|---|---|
| Name | 2,4,6,8,10,12,14,16-Heptadecaoctaenoic acid, 17-(3-chloro-4-hydroxyphenyl)-, 2-dodecyl-3-hydroxy-5-propylphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 682.378887947 u |
| Formula | C44H55ClO4 |
| InChI | InChI=1S/C44H55ClO4/c1-3-5-6-7-8-9-17-20-23-26-30-39-42(47)35-38(28-4-2)36-43(39)49-44(48)31-27-24-21-18-15-13-11-10-12-14-16-19-22-25-29-37-32-33-41(46)40(45)34-37/h10-16,18-19,21-22,24-25,27,29,31-36,46-47H,3-9,17,20,23,26,28,30H2,1-2H3/b12-10+,13-11+,16-14+,18-15+,22-19+,24-21+,29-25+,31-27- |
| InChIKey | BPCJJAYJGVPIQV-AEGBEEKXSA-N |
| SMILES | C=1(C(=C(O)C=C(C1)CCC)CCCCCCCCCCCC)OC(\C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=1C=C(Cl)C(=CC1)O)=O |