Summary

IMPPAT Phytochemical identifier: IMPHY000875

Phytochemical name: 3-Methoxy-4-methylbenzaldehyde

Synonymous chemical names:
3-methoxy-4-methylbenzaldehyde

External chemical identifiers:
CID:4715095, ZINC:ZINC000002598930, SureChEMBL:SCHEMBL23043, MolPort-000-861-674

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Chemical structure information

SMILES:
COc1cc(C=O)ccc1C

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

InChIKey:
TVDHPUFLDYYBPO-UHFFFAOYSA-N

DeepSMILES:
COcccC=O))ccc6C

Functional groups:
cC=O, 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: Benzene and substituted derivatives

ClassyFire Subclass: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.073

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Chemical structure download