Summary

IMPPAT Phytochemical identifier: IMPHY017659

Phytochemical name: Dimethylionone

Synonymous chemical names:
dimethyl ionone, ionone

External chemical identifiers:
CID:6441344, FDASRS:7FHT56106E, SureChEMBL:SCHEMBL2857543

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Chemical structure information

SMILES:
CCC(=O)/C(=C/C1C(=CCCC1(C)C)C)/C

InChI:
InChI=1S/C15H24O/c1-6-14(16)12(3)10-13-11(2)8-7-9-15(13,4)5/h8,10,13H,6-7,9H2,1-5H3/b12-10+

InChIKey:
UNAJREJGSQDJGU-ZRDIBKRKSA-N

DeepSMILES:
CCC=O)/C=C/CC=CCCC6C)C)))))C))))/C

Functional groups:
C/C=C(C)C(C)=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 1.818

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Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT