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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL113942
CHEMBL113942
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H24O2

Additional synonyms for CHEMBL113942 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@@H]1CC(=O)[C@@H](C)CC\C=C(/C)\CC1=O
Standard InChI InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13 ...
Download InChI
Standard InChI Key KDPFMRXIVDLQKX-NHFJXKHHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL113942

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
236.4 236.1776 3.55 1 34.14 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.93 2.93 0 17 0.65

Structural Alerts

There are 2 structural alerts for CHEMBL113942. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KDPFMRXIVDLQKX-NHFJXKHHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL113942



MolPort MolPort-020-006-015
PubChem 6441391
PubChem: Thomson Pharma 15121804
SureChEMBL SCHEMBL3297349
ZINC ZINC000012153222

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