Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2EEE2O3TE8

Structure

InChI Key RKDOXCGYGLYOBV-QNRZBPGKSA-N
Smiles O=C(OCCC)C=CC=CCCCCC
InChI
InChI=1/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O2
Molecular Weight 210.16
AlogP 3.63
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 28316-62-3
NORMAN SUSDAT
FDA SRS 2EEE2O3TE8
PubChem 6438200