Summary

IMPPAT Phytochemical identifier: IMPHY014094

Phytochemical name: 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

Synonymous chemical names:
α-cetone, α-isomethylionone

External chemical identifiers:
CID:5372174, ChEMBL:CHEMBL3183353, FDASRS:9XP4LC555B, SureChEMBL:SCHEMBL160940, MolPort-000-145-914

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Chemical structure information

SMILES:
CC1=CCCC(C1/C=C(/C(=O)C)C)(C)C

InChI:
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+

InChIKey:
JRJBVWJSTHECJK-PKNBQFBNSA-N

DeepSMILES:
CC=CCCCC6/C=C/C=O)C))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: 1.924

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Chemical structure download