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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3183573
CHEMBL3183573
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H16O

Additional synonyms for CHEMBL3183573 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC(O)C=C
Standard InChI InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
Standard InChI Key VSMOENVRRABVKN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3183573

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
128.2 128.1201 2.11 5 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.52 2.52 0 9 0.44

Structural Alerts

There are 5 structural alerts for CHEMBL3183573. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VSMOENVRRABVKN-UHFFFAOYSA-N
PubChem SID: 144212356

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3183573



ACToR 3391-86-4
Brenda 175851 110019
ChEBI 34118
ChemicalBook CB5201398
eMolecules 530115
EPA CompTox Dashboard DTXSID3035214
Human Metabolome Database HMDB0031299
IBM Patent System F3750C9295C34CD34A1A4FBB9731E21B
KEGG Ligand C14272
LipidMaps LMFA05000090 LMFA05000712
Metabolights MTBLC34118
MolPort MolPort-001-782-881
Nikkaji J34.615B
PubChem 18827
PubChem: Thomson Pharma 15146595
SureChEMBL SCHEMBL41968

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