Summary

IMPPAT Phytochemical identifier: IMPHY016411

Phytochemical name: 1-(4-Hydroxy-3-methoxyphenyl)-2-butanone

Synonymous chemical names:
4-(-hydroxy-3-methoxyphenyl)-2-butanone

External chemical identifiers:
CID:17874171, SureChEMBL:SCHEMBL933461

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Chemical structure information

SMILES:
CCC(=O)Cc1ccc(c(c1)OC)O

InChI:
InChI=1S/C11H14O3/c1-3-9(12)6-8-4-5-10(13)11(7-8)14-2/h4-5,7,13H,3,6H2,1-2H3

InChIKey:
UKOLSQDADYKBRK-UHFFFAOYSA-N

DeepSMILES:
CCC=O)Ccccccc6)OC)))O

Functional groups:
CC(C)=O, cO, cOC

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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: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP-Likeness score: 0.68

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Chemical structure download