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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450417
CHEMBL450417
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H14O

Additional synonyms for CHEMBL450417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(C)(C)O
Standard InChI InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3
Standard InChI Key WFRBDWRZVBPBDO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL450417

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 1.55 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
- - 1.6 1.6 0 7 0.56

Structural Alerts

There are no structural alerts for CHEMBL450417

Compound Cross References

ChemSpider ChemSpider:WFRBDWRZVBPBDO-UHFFFAOYSA-N
Wikipedia 2-Methyl-2-pentanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450417



ACToR 590-36-3
Brenda 139438 175232
eMolecules 478646
EPA CompTox Dashboard DTXSID4060440
FDA SRS HU2SO831KP
IBM Patent System 1E8659857E906DB740FF1955150C23F0
Mcule MCULE-2647276101
MolPort MolPort-001-783-732
Nikkaji J59.832A
NMRShiftDB 20050044
PubChem 11543
PubChem: Thomson Pharma 15321131
SureChEMBL SCHEMBL12496
ZINC ZINC000001648167

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