Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003272

Phytochemical name: Isophorone

Synonymous chemical names:
alpha-isophorone, 3,5,5-trimethyl-2-cyclohexenone, isophorone (4-keto), 3,5,5-trimethyl-2-cyclohexen-1-one, 3,5,5-trimethyl-2-cyclohexen-1-one (isophorone), 3,5,5-trimethyl-2-cyclohexen-1-one (isophoron edulan 1, Isophorone, isophorone

External chemical identifiers:
CID:CID_6544, ChEMBL:CHEMBL1882894, ChEBI:CHEBI:34800, ZINC:ZINC000014822379, FDASRS:2BR99VR6WA, SureChEMBL:SCHEMBL22522, MolPort-000-701-433

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Chemical structure information

SMILES:
CC1=CC(=O)CC(C1)(C)C

InChI:
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

InChIKey:
HJOVHMDZYOCNQW-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CCC6)C)C

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

Link to spectral information:
MSBNK-NaToxAq-NA002582, MSBNK-NaToxAq-NA002583, MSBNK-NaToxAq-NA002584, MSBNK-NaToxAq-NA002585, MSBNK-NaToxAq-NA002969, MSBNK-NaToxAq-NA002970, MSBNK-NaToxAq-NA002971, MSBNK-NaToxAq-NA002581, MSBNK-NaToxAq-NA002972, MSBNK-NaToxAq-NA002973, MSBNK-NaToxAq-NA003344, MSBNK-NaToxAq-NA003345, MSBNK-NaToxAq-NA003346, MSBNK-NaToxAq-NA003347, MSBNK-UFZ-WANA126801AD6CPH, MSBNK-NaToxAq-NA003714, MSBNK-NaToxAq-NA003715, MSBNK-NaToxAq-NA003716, MSBNK-NaToxAq-NA003717, MSBNK-NaToxAq-NA003718, MSBNK-UFZ-WANA126803B085PH, MSBNK-UFZ-WANA126805070APH, MSBNK-UFZ-WANA126811C9CFPH, MSBNK-UFZ-WANA126825AF82PH, MSBNK-UFZ-WANA1268155BE0PH, MSBNK-UFZ-WANA1268213166PH, MSBNK-UFZ-WANA1268237762PH, MSBNK-NaToxAq-NA000065, MSBNK-NaToxAq-NA003348, MSBNK-NaToxAq-NA000064, MSBNK-UFZ-WANA126813D9F1PH, MSBNK-NaToxAq-NA000062, MSBNK-NaToxAq-NA000063, MSBNK-Athens_Univ-AU250701, MSBNK-Athens_Univ-AU250706, MSBNK-NaToxAq-NA000036, MSBNK-NaToxAq-NA000037, MSBNK-NaToxAq-NA000038, MSBNK-NaToxAq-NA000039, MSBNK-NaToxAq-NA000040, MSBNK-NaToxAq-NA000041, MSBNK-NaToxAq-NA000042, MSBNK-NaToxAq-NA000043, MSBNK-NaToxAq-NA000044, MSBNK-NaToxAq-NA000045, MSBNK-NaToxAq-NA000047, MSBNK-NaToxAq-NA000046, MSBNK-NaToxAq-NA000056, MSBNK-NaToxAq-NA000049, MSBNK-NaToxAq-NA000050, MSBNK-NaToxAq-NA000051, MSBNK-NaToxAq-NA000052, MSBNK-NaToxAq-NA000053, MSBNK-NaToxAq-NA000054, MSBNK-NaToxAq-NA000055, MSBNK-NaToxAq-NA000048, MSBNK-NaToxAq-NA000057, MSBNK-NaToxAq-NA000058, MSBNK-NaToxAq-NA000059, MSBNK-NaToxAq-NA000060, MSBNK-NaToxAq-NA000061

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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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 1.293

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Chemical structure download