Summary

IMPPAT Phytochemical identifier: IMPHY013828

Phytochemical name: 2,4,6-Trimethylanisole

Synonymous chemical names:
2-methoxy-1,3,5-trimethylbenzene

External chemical identifiers:
CID:77648, ZINC:ZINC000002598023, SureChEMBL:SCHEMBL129762, MolPort-001-770-624

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Chemical structure information

SMILES:
COc1c(C)cc(cc1C)C

InChI:
InChI=1S/C10H14O/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6H,1-4H3

InChIKey:
NNVKEOMPDSKFGZ-UHFFFAOYSA-N

DeepSMILES:
COccC)cccc6C)))C

Functional groups:
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: Phenol ethers

ClassyFire Subclass: Anisoles

NP-Likeness score: -0.255

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Chemical structure download