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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1797261
CHEMBL1797261
Compound Name
ChEMBL Synonyms 2,2,4-Trimethylpentane
Max Phase 0
Trade Names
Molecular Formula C8H18

Additional synonyms for CHEMBL1797261 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC(C)(C)C
Standard InChI InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
Standard InChI Key NHTMVDHEPJAVLT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1797261

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
114.2 114.1409 3.36 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
- - 4.37 4.37 0 8 0.52

Structural Alerts

There are no structural alerts for CHEMBL1797261

Compound Cross References

ChemSpider ChemSpider:NHTMVDHEPJAVLT-UHFFFAOYSA-N
PubChem SID: 144208325
Wikipedia 2,2,4-Trimethylpentane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1797261



ACToR 540-84-1 31921-36-5
Brenda 143592
ChEBI 62805
eMolecules 483603
EPA CompTox Dashboard DTXSID7024370
FDA SRS QAB8F5669O
IBM Patent System 0CA28114A861182EA7D51FAA2C10554E
Mcule MCULE-3330030399
MolPort MolPort-003-926-821
Nikkaji J6.389D
NMRShiftDB 10016368
PubChem 10907
PubChem: Thomson Pharma 15321221
SureChEMBL SCHEMBL23992
ZINC ZINC000001671132

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