Summary

IMPPAT Phytochemical identifier: IMPHY015436

Phytochemical name: 3-Buten-2-one, 4-(1,2,6,6-tetramethyl-2-cyclohexen-1-yl)-

Synonymous chemical names:
6-methyl-α-(e)-ionone

External chemical identifiers:
CID:5371122, SureChEMBL:SCHEMBL10766972

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Chemical structure information

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

InChI:
InChI=1S/C14H22O/c1-11-7-6-9-13(3,4)14(11,5)10-8-12(2)15/h7-8,10H,6,9H2,1-5H3/b10-8+

InChIKey:
MOLZHSROFREFLG-CSKARUKUSA-N

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

Functional groups:
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: Megastigmanes

NP-Likeness score: 1.99

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Chemical structure download