Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4052396

Structure

InChI Key YPCQEZZZPUSVEB-UHFFFAOYNA-N
Smiles CCCCCC(=O)CC(C)CCC=C(C)C
InChI
InChI=1S/C15H28O/c1-5-6-7-11-15(16)12-14(4)10-8-9-13(2)3/h9,14H,5-8,10-12H2,1-4H3/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H28O1
Molecular Weight 224.21
AlogP 4.91
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68141-18-4
NORMAN SUSDAT
ChemSpider 98176.0