Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4JDN2J6SIO
EPA CompTox DTXSID20215472

Structure

InChI Key DVDNSLYHRDSWHW-UHFFFAOYSA-N
Smiles CC(C)(C)C1CCC2(CC1)OCCCO2
InChI
InChI=1S/C13H24O2/c1-12(2,3)11-5-7-13(8-6-11)14-9-4-10-15-13/h11H,4-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O2
Molecular Weight 212.18
AlogP 3.36
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 65156-97-0
NORMAN SUSDAT
FDA SRS 4JDN2J6SIO
PubChem 881142
ChemSpider 103269.0