Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20918092

Structure

InChI Key DLUUSIFAGWCEES-UHFFFAOYSA-N
Smiles O=C(OCCC=1C=CC=CC1)C(CC)CCCC
InChI
InChI=1/C16H24O2/c1-3-5-11-15(4-2)16(17)18-13-12-14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24O2
Molecular Weight 248.18
AlogP 3.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 93776-92-2
NORMAN SUSDAT
PubChem 3022280