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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL451923
CHEMBL451923
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H12O

Additional synonyms for CHEMBL451923 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)CO
Standard InChI InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
Standard InChI Key QPRQEDXDYOZYLA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL451923

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
88.2 88.0888 1.29 2 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
- - 1.19 1.19 0 6 0.54

Structural Alerts

There are no structural alerts for CHEMBL451923

Compound Cross References

ChemSpider ChemSpider:QPRQEDXDYOZYLA-UHFFFAOYSA-N
PubChem SID: 144208756 SID: 144213517
Wikipedia 2-Methyl-1-butanol 2-Methyl-1-pentanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL451923



ACToR 1565-80-6 137-32-6
Brenda 13114 32043 48527 152405
ChEBI 48945
eMolecules 480741
EPA CompTox Dashboard DTXSID5027069
Human Metabolome Database HMDB0031527
IBM Patent System E8F65E30A2EF1F23EAE2D1EEF5FEDB33
LipidMaps LMFA05000104
Mcule MCULE-6521026296
Metabolights MTBLC48945
MolPort MolPort-001-783-235
Nikkaji J2.022B
NMRShiftDB 10008933
PubChem 8723
PubChem: Thomson Pharma 15296935
SureChEMBL SCHEMBL23480

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