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27G

Summary
Name:benzyl butyl benzene-1,2-dicarboxylate
Formula:C19 H20 O4
Formal charge:0
Formula weight:312.36 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01benzyl butyl benzene-1,2-dicarboxylate
OpenEye OEToolkits1.7.6O1-butyl O2-(phenylmethyl) benzene-1,2-dicarboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCc1ccccc1)c2ccccc2C(=O)OCCCC
InChIInChI1.03InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKeyInChI1.03IRIAEXORFWYRCZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2
SMILESCACTVS3.385CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2
SMILESOpenEye OEToolkits1.7.6CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2

217705

PDB entries from 2024-03-27

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