Summary

IMPPAT Phytochemical identifier: IMPHY003286

Phytochemical name: 1-(4-Hydroxy-3,5-dimethylphenyl)ethanone

Synonymous chemical names:
4-hydroxy-3,5-dimethylacetophenone

External chemical identifiers:
CID:36581, ZINC:ZINC000001555297, SureChEMBL:SCHEMBL1644952, MolPort-003-936-381

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Chemical structure information

SMILES:
CC(=O)c1cc(C)c(c(c1)C)O

InChI:
InChI=1S/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3

InChIKey:
MUWPKXVVEOGKNO-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccC)ccc6)C))O

Functional groups:
cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 0.138

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Chemical structure download