Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068162

Structure

InChI Key PBNMXJOZTAVFCR-UHFFFAOYSA-N
Smiles CCCCCCC=C1/CCCC1=O
InChI
InChI=1S/C12H20O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h8H,2-7,9-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O1
Molecular Weight 180.15
AlogP 3.64
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 39189-74-7
NORMAN SUSDAT
PubChem 6441035
ChemSpider 4945259.0