29V

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Summary

Name:(3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-3,6-dienoic acid
Formula:C21 H26 O2
Formal charge:0
Molecular weight:310.43 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-3,6-dienoic acid
OpenEye OEToolkits1.7.6(3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydro-2H-naphthalen-1-ylidene]octa-3,6-dienoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC(=C\C/C=C(\C=C2\c1c(cccc1)C(CC2)C)C)\C
InChIInChI1.03InChI=1S/C21H26O2/c1-15(7-6-8-16(2)14-21(22)23)13-18-12-11-17(3)19-9-4-5-10-20(18)19/h4-5,7-10,13,17H,6,11-12,14H2,1-3H3,(H,22,23)/b15-7-,16-8+,18-13+/t17-/m0/s1
InChIKeyInChI1.03AAFLIKIWMRJTLU-JOVHMOHQSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1CC\C(=C/C(C)=C\C\C=C(/C)CC(O)=O)c2ccccc12
SMILESCACTVS3.385C[CH]1CCC(=CC(C)=CCC=C(C)CC(O)=O)c2ccccc12
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@H]1CC/C(=C\C(=C/C/C=C(\C)/CC(=O)O)\C)/c2c1cccc2
SMILESOpenEye OEToolkits1.7.6CC1CCC(=CC(=CCC=C(C)CC(=O)O)C)c2c1cccc2
167132
PDB entries from 2020-07-29