Summary

IMPPAT Phytochemical identifier: IMPHY006610

Phytochemical name: 6-tert-Butyl-m-cresol

Synonymous chemical names:
3-methyl-6-tert-butylphenol

External chemical identifiers:
CID:6937, ChEMBL:CHEMBL1880057, ZINC:ZINC000001679817, FDASRS:UXV32MJ2CA, SureChEMBL:SCHEMBL180815, MolPort-001-791-493

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Chemical structure information

SMILES:
Cc1ccc(c(c1)O)C(C)(C)C

InChI:
InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3

InChIKey:
XOUQAVYLRNOXDO-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)O))CC)C)C

Functional groups:
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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP-Likeness score: 0.155

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Chemical structure download