Summary

IMPPAT Phytochemical identifier: IMPHY015322

Phytochemical name: 3,5-Di-tert-butylcatechol

Synonymous chemical names:
3,5-di-tert-butyl pyrocatechol

External chemical identifiers:
CID:66099, ChEMBL:CHEMBL1795400, ZINC:ZINC000000057141, FDASRS:1328KN3F8B, SureChEMBL:SCHEMBL247483, MolPort-000-153-921

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Chemical structure information

SMILES:
Oc1cc(cc(c1O)C(C)(C)C)C(C)(C)C

InChI:
InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3

InChIKey:
PJZLSMMERMMQBJ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6O))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: 0.271

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Chemical structure download