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1-Heptadecene, 10,11-di(methylthio)-2,3-dicarboxylic acid, dimethyl ester

View entire compound with spectra: 1 NMR

1-Heptadecene, 10,11-di(methylthio)-2,3-dicarboxylic acid, dimethyl ester
SpectraBase Compound ID 6qSP1QkhTOX
InChI InChI=1S/C23H42O4S2/c1-7-8-9-13-16-20(28-5)21(29-6)17-14-11-10-12-15-19(23(25)27-4)18(2)22(24)26-3/h19-21H,2,7-17H2,1,3-6H3
InChIKey LLOFNFXOVCDNRR-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C23H42O4S2
Exact Mass 446.252452 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9u3F730K8kY
Name 1-Heptadecene, 10,11-di(methylthio)-2,3-dicarboxylic acid, dimethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.252452176 u
Formula C23H42O4S2
InChI InChI=1S/C23H42O4S2/c1-7-8-9-13-16-20(28-5)21(29-6)17-14-11-10-12-15-19(23(25)27-4)18(2)22(24)26-3/h19-21H,2,7-17H2,1,3-6H3
InChIKey LLOFNFXOVCDNRR-UHFFFAOYSA-N
Molecular Weight 446.705 g/mol
SMILES COC(C(=C)C(C(OC)=O)CCCCCCC(C(CCCCCC)SC)SC)=O