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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL448896
CHEMBL448896
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H14O

Additional synonyms for CHEMBL448896 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC(C)O
Standard InChI InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3
Standard InChI Key WVYWICLMDOOCFB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL448896

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
102.2 102.1045 1.6 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
- - 1.55 1.55 0 7 0.56

Structural Alerts

There are no structural alerts for CHEMBL448896

Compound Cross References

ChemSpider ChemSpider:WVYWICLMDOOCFB-UHFFFAOYSA-N
PubChem SID: 144207634 SID: 144210403
Wikipedia 4-Methyl-2-pentanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL448896



ACToR 108-11-2
Brenda 172940 27220 175234
eMolecules 478540
EPA CompTox Dashboard DTXSID2026781
IBM Patent System AFDA97A63FC4E95882F79A5DC5554EF8
Mcule MCULE-9223768698
MolPort MolPort-001-793-693
Nikkaji J2.414G
PubChem 7910
PubChem: Thomson Pharma 15170474
SureChEMBL SCHEMBL15658

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