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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1316599
CHEMBL1316599
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H38O2

Additional synonyms for CHEMBL1316599 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O
Standard InChI InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-1 ...
Download InChI
Standard InChI Key PAHGJZDQXIOYTH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1316599

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
298.5 298.2872 6.15 13 37.3 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.81 - 7.72 5.15 0 21 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL1316599. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PAHGJZDQXIOYTH-UHFFFAOYSA-N
PubChem SID: 50112844

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1316599



ACToR 1189-37-3
Brenda 94805
ChEBI 51340
eMolecules 6845421
Human Metabolome Database HMDB0000795
IBM Patent System 10F36D9E2531F3FBDE50D9E439690A04
LipidMaps LMPR0104010022
Metabolights MTBLC51340
Nikkaji J12.300E
PubChem 123929
PubChem: Thomson Pharma 14869781
SureChEMBL SCHEMBL716925

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