Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20885518

Structure

InChI Key RCEAKQYSPGVKEX-UHFFFAOYSA-N
Smiles O=C(C(O)C(CC)CCCC)C(CC)CCCC
InChI
InChI=1/C16H32O2/c1-5-9-11-13(7-3)15(17)16(18)14(8-4)12-10-6-2/h13-15,17H,5-12H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H32O2
Molecular Weight 256.24
AlogP 4.35
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 37.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 31814-59-2
NORMAN SUSDAT
PubChem 169366