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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL506184
CHEMBL506184
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H14O

Additional synonyms for CHEMBL506184 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL506184

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 1.62 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 CHEMBL506184

Compound Cross References

ChemSpider ChemSpider:FRDAATYAJDYRNW-UHFFFAOYSA-N
Wikipedia 3-Methyl-3-pentanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL506184



ACToR 77-74-7
eMolecules 529091
EPA CompTox Dashboard DTXSID0021755
FDA SRS SR4551FEKB
IBM Patent System 61364A38D682C3C88F44AF2EE7159BAE
LipidMaps LMFA05000537
Mcule MCULE-2300322554
MolPort MolPort-001-782-783
Nikkaji J69.490H
NMRShiftDB 20181523
PubChem 6493
PubChem: Thomson Pharma 15297004
SureChEMBL SCHEMBL23931
ZINC ZINC000001701824

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