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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-Dimethyl-Butane | 2,2-Dimethylbutane
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

Structural Alerts

There are no structural alerts for CHEMBL142735

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

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
Nikkaji J38.821A
NMRShiftDB 10016357
PubChem 6403
PubChem: Thomson Pharma 15321056
SureChEMBL SCHEMBL22537
ZINC ZINC01699511

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