Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066053

Structure

InChI Key VDZBUTVYLIWRCT-UHFFFAOYSA-N
Smiles CCCCCC=C1/CCCCC1=O
InChI
InChI=1S/C12H20O/c1-2-3-4-5-8-11-9-6-7-10-12(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 4.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 16429-07-5
NORMAN SUSDAT
PubChem 6537955
ChemSpider 5020870.0