Summary

IMPPAT Phytochemical identifier: IMPHY017540

Phytochemical name: 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one

Synonymous chemical names:
3-oxo-7,8-dihydro-α-ionone

External chemical identifiers:
CID:592057

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Chemical structure information

SMILES:
CC(=O)CCC1C(=CC(=O)CC1(C)C)C

InChI:
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3

InChIKey:
GSTVTHMQXVKNQF-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCC=CC=O)CC6C)C)))))C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCCCC1

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: 2.33

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Chemical structure download