Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40867290

Structure

InChI Key QDSFSPZPVZEBGR-MDWZMJQESA-N
Smiles CCCC(=O)OC/C(C)=C/CCC1(C)C2CC3C(C2)C13C
InChI
InChI=1S/C19H30O2/c1-5-7-17(20)21-12-13(2)8-6-9-18(3)14-10-15-16(11-14)19(15,18)4/h8,14-16H,5-7,9-12H2,1-4H3/b13-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H30O2
Molecular Weight 290.22
AlogP 4.74
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 67633-99-2
NORMAN SUSDAT
PubChem 6437243
ChemSpider 4941815.0