Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I7T5V2W47R
EPA CompTox DTXSID001019698

Structure

InChI Key SQQWBSBBCSFQGC-JLHYYAGUSA-N
Smiles O=C1/C(=C(C(=O)C(OC)=C1OC)C)CC=C(/C)CCC=C(/C)C
InChI
InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26O4
Molecular Weight 318.18
AlogP 4.04
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 52.6
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 606-06-4
NORMAN SUSDAT
FDA SRS I7T5V2W47R
PubChem 5280346
ChemSpider 10618674.0