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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31377
CHEMBL31377
Compound Name
ChEMBL Synonyms 3-Methyl-Hexane
Max Phase 0
Trade Names
Molecular Formula C7H16

Additional synonyms for CHEMBL31377 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(C)CC
Standard InChI InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
Standard InChI Key VLJXXKKOSFGPHI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL31377

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
100.2 100.1252 3.36 3 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
- - 4.12 4.12 0 7 0.51

Structural Alerts

There are no structural alerts for CHEMBL31377

Compound Cross References

ChemSpider ChemSpider:VLJXXKKOSFGPHI-UHFFFAOYSA-N
Wikipedia 3-Methylhexane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31377



ACToR 589-34-4 116502-45-5
eMolecules 528977
EPA CompTox Dashboard DTXSID3044334
IBM Patent System A52923A14824914BD9E1E5353B0987C0
Nikkaji J43.565A
NMRShiftDB 10016361
PubChem 11507
PubChem: Thomson Pharma 16946301
SureChEMBL SCHEMBL38448

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