Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014031

Phytochemical name: 4-Hydroxy-4-isopropyl-2-cyclohexene-1-one

Synonymous chemical names:
4-Hydroxy-crypton, 4-hydroxy-cryptone

External chemical identifiers:
CID:CID_85807708

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Chemical structure information

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

InChI:
InChI=1S/C9H14O2/c1-7(2)9(11)5-3-8(10)4-6-9/h3,5,7,11H,4,6H2,1-2H3

InChIKey:
CONYQDCNFROMMQ-UHFFFAOYSA-N

DeepSMILES:
CCCO)CCC=O)C=C6))))))C

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

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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: Monoterpenoids

NP-Likeness score: 2.937

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Chemical structure download