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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL30959
CHEMBL30959
Compound Name DODECANE
ChEMBL Synonyms Dodecane
Max Phase 0
Trade Names
Molecular Formula C12H26

Additional synonyms for CHEMBL30959 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCC
Standard InChI InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
Standard InChI Key SNRUBQQJIBEYMU-UHFFFAOYSA-N

Structural Alerts

There are 9 structural alerts for CHEMBL30959. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL30959

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
170.3 170.2035 5.85 9 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 1 0 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.82 6.82 0 12 0.38

Compound Cross References

ChemSpider ChemSpider:SNRUBQQJIBEYMU-UHFFFAOYSA-N
PubChem SID: 144213920 SID: 29217770
Wikipedia Dodecane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL30959



ACToR 64771-71-7 112-40-3 129813-67-8 93685-81-5
ChEBI 28817
eMolecules 495612
EPA CompTox Dashboard DTXSID0026913
FDA SRS 11A386X1QH
Human Metabolome Database HMDB31444
IBM Patent System AC29790F32B7B1424D5D085482BA90B5
KEGG Ligand C08374
Mcule MCULE-3947157412
Nikkaji J1.995J
NMRShiftDB 30000180
PDBe D12
PubChem 8182
PubChem: Thomson Pharma 15321893
SureChEMBL SCHEMBL27754
ZINC ZINC01531085

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