Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070544

Structure

InChI Key NVQPESODGNGEPC-UHFFFAOYSA-N
Smiles CCCCCC/C=C/C(=O)OCCCCC
InChI
InChI=1S/C14H26O2/c1-3-5-7-8-9-10-12-14(15)16-13-11-6-4-2/h10,12H,3-9,11,13H2,1-2H3/b12-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O2
Molecular Weight 226.19
AlogP 4.25
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 67663-04-1
NORMAN SUSDAT
PubChem 105518
ChemSpider 4941695.0