ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3182701
CHEMBL3182701
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H20O

Additional synonyms for CHEMBL3182701 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CCO)CCCC(=C)C
Standard InChI InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2- ...
Download InChI
Standard InChI Key JGQFVRIQXUFPAH-JTQLQIEISA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3182701

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
156.3 156.1514 2.75 6 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.24 3.24 0 11 0.59

Structural Alerts

There are 3 structural alerts for CHEMBL3182701. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JGQFVRIQXUFPAH-JTQLQIEISA-N
PubChem SID: 144212942

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3182701



eMolecules 10435957
EPA CompTox Dashboard DTXSID2047193
FDA SRS 1V437W60X9
Nikkaji J40.457H
PubChem 81263
PubChem: Thomson Pharma 15146950
SureChEMBL SCHEMBL1245695
ZINC ZINC000002508248

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