Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90201246

Structure

InChI Key OOLBRPUFHUSCOS-UHFFFAOYSA-N
Smiles O=CCCCCCC=O
InChI
InChI=1S/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 34.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 53185-69-6
NORMAN SUSDAT
PubChem 104428
ChemSpider 93916.0