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COCONUT Compound

tert-Butylhydroquinone

CNP0392762.0 · C10H14O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nametert-Butylhydroquinone
IUPAC Name2-~{tert}-butylbenzene-1,4-diol
COCONUT IDCNP0392762.0
InChIKeyBGNXCDMCOKJUMV-UHFFFAOYSA-N
InChIInChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
SMILESCC(C)(C)C1=CC(O)=CC=C1O

Properties

Molecular FormulaC10H14O2
Molecular Weight166.22
Exact Mass166.09938
Log P (ALogP)2.40
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness0.76

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassPhenylpropanes

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (4)

  1. 10.1021/ACS.JNATPROD.6B00783
  2. 10.1021/ACS.JNATPROD.8B00397
  3. 10.1248/BPB.23.199
  4. 10.14233/ajchem.2016.19563

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.