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ID3

Summary
Name:(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Synonyms:beta-ionone
Formula:C13 H20 O
Formal charge:0
Formula weight:192.297 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
OpenEye OEToolkits1.7.0(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(\C=C\C1=C(C)CCCC1(C)C)C
SMILES_CANONICALCACTVS3.370CC(=O)/C=C/C1=C(C)CCCC1(C)C
SMILESCACTVS3.370CC(=O)C=CC1=C(C)CCCC1(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.0CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
SMILESOpenEye OEToolkits1.7.0CC1=C(C(CCC1)(C)C)C=CC(=O)C
InChIInChI1.03InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKeyInChI1.03PSQYTAPXSHCGMF-BQYQJAHWSA-N

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PDB entries from 2024-03-27

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