Summary

IMPPAT Phytochemical identifier: IMPHY017293

Phytochemical name: 4-Hydroxy-2-methylbenzaldehyde

Synonymous chemical names:
4-hydroxy-2-methyl-benzaldehyde

External chemical identifiers:
CID:458185, ZINC:ZINC000000336941, SureChEMBL:SCHEMBL96219, MolPort-001-783-195

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Chemical structure information

SMILES:
O=Cc1ccc(cc1C)O

InChI:
InChI=1S/C8H8O2/c1-6-4-8(10)3-2-7(6)5-9/h2-5,10H,1H3

InChIKey:
JDWWIEFMFPWBST-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C)))O

Functional groups:
cC=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 Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.714

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Chemical structure download