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3SV

Summary
Name:(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid
Formula:C23 H40 O2
Formal charge:0
Formula weight:348.563 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid
OpenEye OEToolkits1.7.6(8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyl-octanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC(C)CCCC(\C=C1\C(=C(CC)CCC1)CCC(C)C)C
InChIInChI1.03InChI=1S/C23H40O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)/b21-15+/t18-,19-/m0/s1
InChIKeyInChI1.03XIXDFZCDSAMZDB-AQOSXKMFSA-N
SMILES_CANONICALCACTVS3.385CCC1=C(CCC(C)C)/C(CCC1)=C/[C@@H](C)CCC[C@H](C)CC(O)=O
SMILESCACTVS3.385CCC1=C(CCC(C)C)C(CCC1)=C[CH](C)CCC[CH](C)CC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CCC1=C(/C(=C/C(C)CCCC(C)CC(=O)O)/CCC1)CCC(C)C
SMILESOpenEye OEToolkits1.7.6CCC1=C(C(=CC(C)CCCC(C)CC(=O)O)CCC1)CCC(C)C

222415

PDB entries from 2024-07-10

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