Summary

IMPPAT Phytochemical identifier: IMPHY015360

Phytochemical name: 2-tert-Butyl-4-methoxyphenol

Synonymous chemical names:
3-tert-butyl-4-hydroxyanisole

External chemical identifiers:
CID:8456, ChEMBL:CHEMBL192451, ChEBI:76358, ZINC:ZINC000000001080, FDASRS:62RAC24292, SureChEMBL:SCHEMBL35535, MolPort-001-790-885

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Chemical structure information

SMILES:
COc1ccc(c(c1)C(C)(C)C)O

InChI:
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

InChIKey:
MRBKEAMVRSLQPH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)CC)C)C)))O

Functional groups:
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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.182

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Chemical structure download