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SummaryGeometryRelated PDB entries

3T2

Summary
Name:(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
Formula:C24 H36 O2
Formal charge:0
Formula weight:356.541 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
OpenEye OEToolkits1.7.6(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-yl-cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(C(C)C)CCC1)CCC(C)C)C)C
InChIInChI1.03InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
InChIKeyInChI1.03FMJPOOLCNCUSEB-QBSSGBIUSA-N
SMILES_CANONICALCACTVS3.385CC(C)CCC\1=C(CCCC\1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)C
SMILESCACTVS3.385CC(C)CCC1=C(CCCC1=CC(C)=CC=CC(C)=CC(O)=O)C(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)CCC\1=C(CCC/C1=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C(C)C
SMILESOpenEye OEToolkits1.7.6CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)C(C)C

220113

PDB entries from 2024-05-22

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