5-[6-(3,5-Dicarbomethoxyphenyl)hexa-1,5-diynyl]benzene-1,3-dicarboxylic acid dimethyl ester

SpectraBase Compound ID	4AI9imAbDAA
InChI	InChI=1S/C26H22O8/c1-31-23(27)19-11-17(12-20(15-19)24(28)32-2)9-7-5-6-8-10-18-13-21(25(29)33-3)16-22(14-18)26(30)34-4/h11-16H,5-6H2,1-4H3
InChIKey	AURCLQFNYWJKBZ-UHFFFAOYSA-N Google Search
Mol Weight	462.45 g/mol
Molecular Formula	C26H22O8
Exact Mass	462.131468 g/mol

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SpectraBase Spectrum ID	I3X8fbCw6RX
Name	5-[6-(3,5-Dicarbomethoxyphenyl)hexa-1,5-diynyl]benzene-1,3-dicarboxylic acid dimethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	462.131467660 u
Formula	C26H22O8
InChI	InChI=1S/C26H22O8/c1-31-23(27)19-11-17(12-20(15-19)24(28)32-2)9-7-5-6-8-10-18-13-21(25(29)33-3)16-22(14-18)26(30)34-4/h11-16H,5-6H2,1-4H3
InChIKey	AURCLQFNYWJKBZ-UHFFFAOYSA-N
Molecular Weight	462.454 g/mol
SMILES	C=1(C(=O)OC)C=C(C(=O)OC)C=C(C#CCCC#CC=2C=C(C(=O)OC)C=C(C2)C(=O)OC)C1
Spectrum/Structure Validation Score (Vapor Phase IR)	0.870146