Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069985

Structure

InChI Key JYWIGMQDJSGOMD-UHFFFAOYSA-N
Smiles CCCCCCCCCc1cc(C=O)c(O)cc1
InChI
InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-14-10-11-16(18)15(12-14)13-17/h10-13,18H,2-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24O2
Molecular Weight 248.18
AlogP 4.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 37.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 63753-10-6
NORMAN SUSDAT
PubChem 114222
ChemSpider 102291.0