Summary

IMPPAT Phytochemical identifier: IMPHY016420

Phytochemical name: 4'-Hydroxy-3'-methylacetophenone

Synonymous chemical names:
4-hydroxy-3-methylacetophenone

External chemical identifiers:
CID:70135, ChEMBL:CHEMBL375739, ChEBI:166495, ZINC:ZINC000000164888, FDASRS:YHR7Q24SCD, SureChEMBL:SCHEMBL172723, MolPort-000-146-188

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Chemical structure information

SMILES:
CC(=O)c1ccc(c(c1)C)O

InChI:
InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3

InChIKey:
LXBHHIZIQVZGFN-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccccc6)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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.118

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Chemical structure download