Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C3B9R0E116
EPA CompTox DTXSID30883444

Structure

InChI Key DXGZIMYAPNIRHS-UHFFFAOYSA-N
Smiles O=C(OC1CC(C)CCC1C(C)C)COCC
InChI
InChI=1/C14H26O3/c1-5-16-9-14(15)17-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O3
Molecular Weight 242.19
AlogP 3.03
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 579-94-2
NORMAN SUSDAT
FDA SRS C3B9R0E116
PubChem 10444425