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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL16262
CHEMBL16262
Compound Name
ChEMBL Synonyms Pent-1-yne
Max Phase 0
Trade Names
Molecular Formula C5H8

Additional synonyms for CHEMBL16262 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC#C
Standard InChI InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
Standard InChI Key IBXNCJKFFQIKKY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL16262

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
68.1 68.0626 2.84 1 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.19 2.19 0 5 0.41

Structural Alerts

There are 2 structural alerts for CHEMBL16262. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IBXNCJKFFQIKKY-UHFFFAOYSA-N
Wikipedia 1-Pentyne

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16262



ACToR 627-19-0
eMolecules 492475
EPA CompTox Dashboard DTXSID7060835
MolPort MolPort-001-768-973
Nikkaji J43.570H
NMRShiftDB 10005629
PubChem 12309
PubChem: Thomson Pharma 15321013
SureChEMBL SCHEMBL56198
ZINC ZINC000002031638

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