Summary

IMPPAT Phytochemical identifier: IMPHY017962

Phytochemical name: (4E)-4-(2,6,6-trimethyl-2-cyclohexen-1-ylidene)-2-butanone

Synonymous chemical names:
(4e)-4-(2,6,6-trimethyl-2-cyclohexen-1-ylidene)-2-butanone

Chemical structure information

SMILES:
CC(=O)C/C=C1/C(=CCCC1(C)C)C

InChI:
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,8H,5,7,9H2,1-4H3/b12-8-

InChIKey:
HZVJADMTSQUBTR-WQLSENKSSA-N

DeepSMILES:
CC=O)C/C=C/C=CCCC/6C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: 1.901

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Chemical structure download