Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30867289

Structure

InChI Key JBONJDLTGVVYHE-UHFFFAOYSA-N
Smiles CCCC(=O)OC/C(C)=C/CCC1(C)C2CCC(C2)C1=C
InChI
InChI=1S/C19H30O2/c1-5-7-18(20)21-13-14(2)8-6-11-19(4)15(3)16-9-10-17(19)12-16/h8,16-17H,3,5-7,9-13H2,1-2,4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H30O2
Molecular Weight 290.22
AlogP 5.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 67633-98-1
NORMAN SUSDAT
PubChem 6437242
ChemSpider 4941814.0