Summary

IMPPAT Phytochemical identifier: IMPHY017683

Phytochemical name: Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl-

Synonymous chemical names:
4,6-di-tert-butyl-o-cresol

External chemical identifiers:
CID:69224, ChEMBL:CHEMBL3120656, ZINC:ZINC000001845965, FDASRS:87K7BRI932, SureChEMBL:SCHEMBL92890, MolPort-003-801-450

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Chemical structure information

SMILES:
Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C

InChI:
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)9-12(13(10)16)15(5,6)7/h8-9,16H,1-7H3

InChIKey:
ZZZRZBIPCKQDQR-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6O))CC)C)C))))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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.104

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Chemical structure download