Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 293357T1G3
EPA CompTox DTXSID5042035

Structure

InChI Key YHCCCMIWRBJYHG-UHFFFAOYNA-N
Smiles CCCCC(CC)COCC(CC)CCCC
InChI
InChI=1S/C16H34O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/t15-,16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H34O1
Molecular Weight 242.26
AlogP 5.44
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 9.23
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 10143-60-9
NORMAN SUSDAT
FDA SRS 293357T1G3
ChemSpider 23378.0