Summary

IMPPAT Phytochemical identifier: IMPHY013791

Phytochemical name: 2-tert-Butyl-1,4-benzoquinone

Synonymous chemical names:
tert-butyl-p-benzoquinone

External chemical identifiers:
CID:19211, ChEMBL:CHEMBL2252966, ZINC:ZINC000001713758, FDASRS:F18QT8490S, SureChEMBL:SCHEMBL49453, MolPort-003-932-638

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Chemical structure information

SMILES:
O=C1C=CC(=O)C(=C1)C(C)(C)C

InChI:
InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3

InChIKey:
NCCTVAJNFXYWTM-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=O)C=C6)CC)C)C

Functional groups:
CC1=CC(=O)C=CC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C=C1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 0.902

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Chemical structure download