ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL443470
CHEMBL443470
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H12O

Additional synonyms for CHEMBL443470 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C(C)O
Standard InChI InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
Standard InChI Key MXLMTQWGSQIYOW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL443470

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 1.21 1 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
- - 1.04 1.04 0 6 0.51

Structural Alerts

There are no structural alerts for CHEMBL443470

Compound Cross References

ChemSpider ChemSpider:MXLMTQWGSQIYOW-UHFFFAOYSA-N
Wikipedia 3-Methyl-2-butanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL443470



ACToR 598-75-4 1517-66-4
Brenda 172854 21476
ChEBI 77517
eMolecules 478622
Human Metabolome Database HMDB0033777
IBM Patent System 00FF431748D8AC978D1CA0E73CE002E2
Metabolights MTBLC77517
MolPort MolPort-001-759-244
Nikkaji J43.343H
NMRShiftDB 10016637
PubChem 11732
PubChem: Thomson Pharma 16153655
SureChEMBL SCHEMBL23875

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