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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL502773
CHEMBL502773
Compound Name LINALYL ACETATE
ChEMBL Synonyms Linalyl Acetate
Max Phase 0
Trade Names
Molecular Formula C12H20O2

Additional synonyms for CHEMBL502773 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCCC(C)(OC(=O)C)C=C)C
Standard InChI InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1, ...
Download InChI
Standard InChI Key UWKAYLJWKGQEPM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL502773

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
196.3 196.1463 3.24 5 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.91 3.91 0 14 0.5

Structural Alerts

There are 5 structural alerts for CHEMBL502773. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UWKAYLJWKGQEPM-UHFFFAOYSA-N
PubChem SID: 144208504 SID: 144213451 SID: 26757418
Wikipedia Linalyl_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL502773



ACToR 16509-46-9 51685-40-6 115-95-7 151863-24-0
Brenda 119095
ChEBI 78333
eMolecules 510640
EPA CompTox Dashboard DTXSID7026946
Human Metabolome Database HMDB0039522
IBM Patent System 17C0ECDC944C340AE9ACE11BD055AAAE AF656F7D4934596E9A761636D952E873
MolPort MolPort-001-783-102
Nikkaji J2.900I J294.877J
PubChem 8294
PubChem: Thomson Pharma 14892002
SureChEMBL SCHEMBL58028

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