Summary

IMPPAT Phytochemical identifier: IMPHY015392

Phytochemical name: 2,4,4-Trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one

Synonymous chemical names:
4-oxo-β-ionone

External chemical identifiers:
CID:5363876, SureChEMBL:SCHEMBL8390312

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Chemical structure information

SMILES:
CC(=O)/C=C/C1=C(C)C(=O)CCC1(C)C

InChI:
InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+

InChIKey:
OBHGOXFSRVNKBS-AATRIKPKSA-N

DeepSMILES:
CC=O)/C=C/C=CC)C=O)CCC6C)C

Functional groups:
CC(=O)/C=C/C(C)=C(C)C(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 (β-)

NP-Likeness score: 2.102

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Chemical structure download