Summary

IMPPAT Phytochemical identifier: IMPHY016330

Phytochemical name: 2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one

Synonymous chemical names:
2,6-di(t-butyl)-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one

External chemical identifiers:
CID:146102, ZINC:ZINC000005762037, FDASRS:RCK267MPS5, SureChEMBL:SCHEMBL7213737, MolPort-020-006-184

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Chemical structure information

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

InChI:
InChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3

InChIKey:
DQBHJILNHNRDTM-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCC=C6CC)C)C))))C)O)))CC)C)C

Functional groups:
CC1=CCC=C(C)C1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC=C1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 0.518

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Chemical structure download