Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40888182

Structure

InChI Key QRQVLSMUEPAWSS-UHFFFAOYSA-N
Smiles O=C(OCCCC)CC(O)(C=CC1C(=CCCC1(C)C)C)C
InChI
InChI=1/C19H32O3/c1-6-7-13-22-17(20)14-19(5,21)12-10-16-15(2)9-8-11-18(16,3)4/h9-10,12,16,21H,6-8,11,13-14H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H32O3
Molecular Weight 308.24
AlogP 4.41
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 46.53
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 72727-71-0
NORMAN SUSDAT
PubChem 175134