Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002110

Phytochemical name: 3,5-Di-tert-butyl-4-hydroxybenzaldehyde

Synonymous chemical names:
4-hydroxy-3,5-di-tert-butyl-benzaldehyde

External chemical identifiers:
CID:CID_73219, ChEMBL:CHEMBL225623, ChEBI:CHEBI:170060, ZINC:ZINC000000056443, FDASRS:95VTI93VUL, SureChEMBL:SCHEMBL85764, MolPort-000-197-864

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Chemical structure information

SMILES:
O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI:
InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3

InChIKey:
DOZRDZLFLOODMB-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6)CC)C)C)))O))CC)C)C

Functional groups:
cC=O, cO

Link to spectral information:
MSBNK-Eawag-EQ01191555, MSBNK-Eawag-EQ01191554, MSBNK-Eawag-EQ01191553, MSBNK-Eawag-EQ01191552, MSBNK-Eawag-EQ01191551, MSBNK-Eawag-EQ01191507, MSBNK-Eawag-EQ01191506, MSBNK-Eawag-EQ01191505, MSBNK-Eawag-EQ01191504, MSBNK-Eawag-EQ01191503, MSBNK-Eawag-EQ01191502, MSBNK-Eawag-EQ01191501, MSBNK-Antwerp_Univ-AN113105, MSBNK-Antwerp_Univ-AN113111, MSBNK-Antwerp_Univ-AN113102, MSBNK-Antwerp_Univ-AN113103, MSBNK-Antwerp_Univ-AN113104, MSBNK-Antwerp_Univ-AN113112, MSBNK-Antwerp_Univ-AN113101, MSBNK-Antwerp_Univ-AN113107, MSBNK-Antwerp_Univ-AN113108, MSBNK-Antwerp_Univ-AN113109, MSBNK-Antwerp_Univ-AN113110, MSBNK-Antwerp_Univ-AN113106

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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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.274

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Chemical structure download