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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL142735
CHEMBL142735
Compound Name
ChEMBL Synonyms 2,2-Dimethylbutane | 2,2-Dimethyl-Butane
Max Phase 0
Trade Names
Molecular Formula C6H14

Additional synonyms for CHEMBL142735 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)(C)C
Standard InChI InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3
Standard InChI Key HNRMPXKDFBEGFZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL142735

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 2.65 1 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
- - 3.51 3.51 0 6 0.46

Structural Alerts

There are no structural alerts for CHEMBL142735

Compound Cross References

ChemSpider ChemSpider:HNRMPXKDFBEGFZ-UHFFFAOYSA-N
PubChem SID: 144207556 SID: 17389424
Wikipedia 2,2-Dimethylbutane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL142735



ACToR 75-83-2
eMolecules 504408
EPA CompTox Dashboard DTXSID4025111
FDA SRS 07L56L3MP2
IBM Patent System 8977E672E7A26F5C434B58672720AF00
Mcule MCULE-3388707671
MolPort MolPort-003-931-763
Nikkaji J38.821A
NMRShiftDB 10016357
PubChem 6403
PubChem: Thomson Pharma 15321056
SureChEMBL SCHEMBL22537
ZINC ZINC000001699511

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