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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL30909
CHEMBL30909
Compound Name
ChEMBL Synonyms 2-Methyl-Pentane | 2-Methylpentane
Max Phase 0
Trade Names
Molecular Formula C6H14

Additional synonyms for CHEMBL30909 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL30909

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 CHEMBL30909

Compound Cross References

ChemSpider ChemSpider:AFABGHUZZDYHJO-UHFFFAOYSA-N
PubChem SID: 144207668
Wikipedia 2-Methylpentane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL30909



ACToR 107-83-5
Brenda 175240
ChEBI 88374
eMolecules 508454
EPA CompTox Dashboard DTXSID4029143
FDA SRS 49IB0U6MLD
Human Metabolome Database HMDB0061884
IBM Patent System D9A481AF045B195BAE91BC70490D2996
Mcule MCULE-9604552974
Nikkaji J43.511B
NMRShiftDB 10016356
PubChem 7892
PubChem: Thomson Pharma 15213212
SureChEMBL SCHEMBL4635
ZINC ZINC000001693924

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