Summary

IMPPAT Phytochemical identifier: IMPHY016178

Phytochemical name: 1,3-Di-tert-butylbenzene

Synonymous chemical names:
1,3-di-tertbutyl benzene

External chemical identifiers:
CID:136810, ChEBI:88865, ZINC:ZINC000001764611, SureChEMBL:SCHEMBL129151, MolPort-003-928-916

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Chemical structure information

SMILES:
CC(c1cccc(c1)C(C)(C)C)(C)C

InChI:
InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3

InChIKey:
ILNDSSCEZZFNGE-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6)CC)C)C)))))))C)C

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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: -0.649

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Chemical structure download