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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL63829
CHEMBL63829
Compound Name
ChEMBL Synonyms 3,3,14,14-Tetramethyl-Hexadecanedioic Acid | 3,3,14,14-Tetramethylhexadecanedioic Acid
Max Phase 0
Trade Names
Molecular Formula C20H38O4

Additional synonyms for CHEMBL63829 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
Standard InChI InChI=1S/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12- ...
Download InChI
Standard InChI Key HYSMCRNFENOHJH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL63829

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
342.5 342.277 5.89 15 74.6 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.51 - 6.29 1.7 0 24 0.36

Structural Alerts

There are 9 structural alerts for CHEMBL63829. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HYSMCRNFENOHJH-UHFFFAOYSA-N
PubChem SID: 29217592

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL63829



ACToR 87272-20-6
BindingDB 50018569
Brenda 30574 92708
eMolecules 592058
EPA CompTox Dashboard DTXSID00236246
FDA SRS TC257FLPCK
Guide to Pharmacology 1053
IBM Patent System 1D309A1EABE47EB5364B6AD8F291639C
MolPort MolPort-009-018-854
Nikkaji J525.373J
PubChem 121871
PubChem: Thomson Pharma 14802489
SureChEMBL SCHEMBL186164
ZINC ZINC000003786349

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