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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL357767
CHEMBL357767
Compound Name
ChEMBL Synonyms 3-Methylpentane | 3-Methyl-Pentane
Max Phase 0
Trade Names
Molecular Formula C6H14

Additional synonyms for CHEMBL357767 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)CC
Standard InChI InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
Standard InChI Key PFEOZHBOMNWTJB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL357767

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
86.2 86.1096 2.9 2 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 0 0 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.61 3.61 0 6 0.48

Structural Alerts

There are no structural alerts for CHEMBL357767

Compound Cross References

ChemSpider ChemSpider:PFEOZHBOMNWTJB-UHFFFAOYSA-N
Wikipedia 3-Methylpentane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL357767



ACToR 96-14-0
ChEBI 88373
eMolecules 508465
EPA CompTox Dashboard DTXSID8052647
FDA SRS XD8O3ML76T
Human Metabolome Database HMDB0061885
IBM Patent System B6E12A86DCDDBD50924F892C3978B0FA
Mcule MCULE-2542807917
Nikkaji J43.510D
NMRShiftDB 10016359
PubChem 7282
PubChem: Thomson Pharma 15119649
SureChEMBL SCHEMBL7654
ZINC ZINC000001693925

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