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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1797287
CHEMBL1797287
Compound Name
ChEMBL Synonyms 2-Methylbutane
Max Phase 0
Trade Names
Molecular Formula C5H12

Additional synonyms for CHEMBL1797287 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)C
Standard InChI InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
Standard InChI Key QWTDNUCVQCZILF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1797287

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
72.2 72.0939 2.05 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
- - 3.1 3.1 0 5 0.44

Structural Alerts

There are no structural alerts for CHEMBL1797287

Compound Cross References

ChemSpider ChemSpider:QWTDNUCVQCZILF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1797287



ACToR 68923-44-4 78-78-4 68513-65-5
Brenda 109071
ChEBI 30362
ChemicalBook CB5854378
eMolecules 483579
EPA CompTox Dashboard DTXSID8025468
FDA SRS ZH67814I0O
Mcule MCULE-5376105936
MolPort MolPort-001-785-834
Nikkaji J4.222F
NMRShiftDB 10016355
PubChem 6556
PubChem: Thomson Pharma 15119615
SureChEMBL SCHEMBL6323
ZINC ZINC000001709041

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