Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60560731

Structure

InChI Key JHDGZPSFHYZDNF-UHFFFAOYSA-N
Smiles CCCC1CCC(CC1)C1CCC(CC1)C(=O)OC1=CC=C(CCC)C=C1
InChI
InChI=1S/C25H38O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h9-10,17-19,21-23H,3-8,11-16H2,1-2H3/t19-,21+,22-,23-

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H38O2
Molecular Weight 370.29
AlogP 6.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 97564-42-6
NORMAN SUSDAT
PubChem 14473337
ChemSpider 14318248.0