Summary

IMPPAT Phytochemical identifier: IMPHY001632

Phytochemical name: 4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde

Synonymous chemical names:
2,4,4-trimethyl-3-formyl-6-hydroxy-2,5-cyclohexadien-1-one

External chemical identifiers:
CID:15715950, ChEBI:169848

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Chemical structure information

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

InChI:
InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3

InChIKey:
COUDKMJLVVETJL-UHFFFAOYSA-N

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

Functional groups:
CC1=C(C=O)CC=C(O)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC=C1

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-Likeness score: 2.039

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Chemical structure download