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SummaryGeometryRelated PDB entries

0YY

Summary
Name:(2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid
Formula:C18 H24 O5
Formal charge:0
Formula weight:320.38 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid
OpenEye OEToolkits1.7.6(Z)-4-(4-octoxyphenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(\O)=C\C(=O)c1ccc(OCCCCCCCC)cc1
InChIInChI1.03InChI=1S/C18H24O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,13,20H,2-7,12H2,1H3,(H,21,22)/b17-13-
InChIKeyInChI1.03LOLDLWKHRAJWHI-LGMDPLHJSA-N
SMILES_CANONICALCACTVS3.370CCCCCCCCOc1ccc(cc1)C(=O)\C=C(O)\C(O)=O
SMILESCACTVS3.370CCCCCCCCOc1ccc(cc1)C(=O)C=C(O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCCCCCCOc1ccc(cc1)C(=O)/C=C(/C(=O)O)\O
SMILESOpenEye OEToolkits1.7.6CCCCCCCCOc1ccc(cc1)C(=O)C=C(C(=O)O)O

218853

PDB entries from 2024-04-24

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