ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL427197
CHEMBL427197
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H22O2

Additional synonyms for CHEMBL427197 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1cc(C=O)c(O)c(c1)C(C)(C)C
Standard InChI InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4, ...
Download InChI
Standard InChI Key RRIQVLZDOZPJTH-UHFFFAOYSA-N

Structural Alerts

There are 7 structural alerts for CHEMBL427197. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL427197

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
234.3 234.162 4.15 3 37.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.78 - 4.66 4.66 1 17 0.8

Compound Cross References

ChemSpider ChemSpider:RRIQVLZDOZPJTH-UHFFFAOYSA-N
Wikipedia 3,5-Di-tert-butylsalicylaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL427197



ACToR 37942-07-7
eMolecules 481554
EPA CompTox Dashboard DTXSID80350777
IBM Patent System 50BCE674D672B1985C80C5B0267110B7
Mcule MCULE-1344879502
MolPort MolPort-000-711-750
Nikkaji J959.175C
NMRShiftDB 20040792
PubChem 688023
PubChem: Thomson Pharma 14773892
SureChEMBL SCHEMBL187267
ZINC ZINC00056444

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/RRIQVLZDOZPJTH-UHFFFAOYSA-N spacer
spacer