Summary

IMPPAT Phytochemical identifier: IMPHY015497

Phytochemical name: Tert-butylbenzene

Synonymous chemical names:
benzene, tert-butyl, tert-butyl benzene

External chemical identifiers:
CID:7366, ChEMBL:CHEMBL1797277, ZINC:ZINC000001693606, FDASRS:M1R2NME7S2, SureChEMBL:SCHEMBL21925696, MolPort-000-872-044

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Chemical structure information

SMILES:
CC(c1ccccc1)(C)C

InChI:
InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

InChIKey:
YTZKOQUCBOVLHL-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6))))))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-Likeness score: -0.921

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Chemical structure download