Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CYB6U9SVN4
EPA CompTox DTXSID801258741

Structure

InChI Key IYSZVOVZPVKXIJ-OFALOCIGSA-N
Smiles O=C(OC)C=CCCC=CCCCCC
InChI
InChI=1/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,11-12H,3-6,9-10H2,1-2H3

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 28369-22-4
NORMAN SUSDAT
FDA SRS CYB6U9SVN4
PubChem 6438202