Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E8U7JKJ89Q
EPA CompTox DTXSID8071649

Structure

InChI Key BRQPOXYJCYNNRQ-UHFFFAOYSA-N
Smiles CCCCCC/C=C/COC/C=C/CCCCCC
InChI
InChI=1S/C18H34O/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3/b15-13+,16-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H34O1
Molecular Weight 266.26
AlogP 6.06
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 9.23
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 68555-30-6
NORMAN SUSDAT
FDA SRS E8U7JKJ89Q
ChemSpider 4942113.0