Summary

IMPPAT Phytochemical identifier: IMPHY017228

Phytochemical name: p-Benzoquinone, 2,5-bis(1,1,3,3-tetramethylbutyl)-

Synonymous chemical names:
2,5-di-tert octyl-p-benzoquinone

External chemical identifiers:
CID:233572, ChEMBL:CHEMBL4206102, ZINC:ZINC000001664791, SureChEMBL:SCHEMBL7108805

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Chemical structure information

SMILES:
CC(C1=CC(=O)C(=CC1=O)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C

InChI:
InChI=1S/C22H36O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,10)14-20(4,5)6/h11-12H,13-14H2,1-10H3

InChIKey:
RLNQIORMPFHCHW-UHFFFAOYSA-N

DeepSMILES:
CCC=CC=O)C=CC6=O)))CCCC)C)C)))C)C))))))CCC)C)C)))C

Functional groups:
CC1=CC(=O)C(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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Quinone and hydroquinone lipids

NP-Likeness score: 0.076

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Chemical structure download