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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-Methyl-Pentane | 3-Methylpentane
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

Structural Alerts

There are no structural alerts for CHEMBL357767

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

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 HMDB61885
IBM Patent System B6E12A86DCDDBD50924F892C3978B0FA
Mcule MCULE-2542807917
Nikkaji J43.510D
NMRShiftDB 10016359
PubChem 7282
PubChem: Thomson Pharma 15119649
SureChEMBL SCHEMBL7654
ZINC ZINC01693925

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