Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7071573

Structure

InChI Key VPYJHNADOJDSGU-UHFFFAOYSA-N
Smiles CCCCCCCCCC/C=C/CO
InChI
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-10,13H2,1H3/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H26O1
Molecular Weight 198.2
AlogP 4.07
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68480-25-1
NORMAN SUSDAT
PubChem 110370
ChemSpider 99096.0