Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017705

Phytochemical name: 2,2'-Methylenebis(4-methyl-6-tert-butylphenol)

Synonymous chemical names:
antioxidant bkf

External chemical identifiers:
CID:CID_8398, ChEMBL:CHEMBL460648, ChEBI:CHEBI:172336, ZINC:ZINC000001543799, FDASRS:KVM0X4X57B, SureChEMBL:SCHEMBL34162, MolPort-001-020-709

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Chemical structure information

SMILES:
Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O

InChI:
InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3

InChIKey:
KGRVJHAUYBGFFP-UHFFFAOYSA-N

DeepSMILES:
CcccCcccC)ccc6O))CC)C)C))))))))ccc6)CC)C)C)))O

Functional groups:
cO

Link to spectral information:
MSBNK-Athens_Univ-AU501510, MSBNK-Eawag-EQ1091157, MSBNK-Eawag-EQ1091156, MSBNK-Eawag-EQ1091155, MSBNK-Eawag-EQ1091154, MSBNK-Eawag-EQ1091153, MSBNK-Eawag-EQ1091152, MSBNK-Eawag-EQ1091151, MSBNK-Athens_Univ-AU501509, MSBNK-Athens_Univ-AU501508, MSBNK-Athens_Univ-AU501507, MSBNK-Athens_Univ-AU501506, MSBNK-Athens_Univ-AU501505, MSBNK-Athens_Univ-AU501504, MSBNK-Athens_Univ-AU501503, MSBNK-Athens_Univ-AU501502, MSBNK-Athens_Univ-AU501501, MSBNK-Eawag-EQ1091158, MSBNK-Eawag-EQ1091159

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Diphenylmethanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.182

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Chemical structure download