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ChEMBL Statistics
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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

Sources

  • Scientific Literature

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

Structural Alerts

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

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 ZINC000000056444

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