Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JS5U783RBU
EPA CompTox DTXSID401015898

Structure

InChI Key WOHMRHQZSGWKOD-UHFFFAOYSA-N
Smiles O=C(OC(=C)CC)CCCCC
InChI
InChI=1/C10H18O2/c1-4-6-7-8-10(11)12-9(3)5-2/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 3.03
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94291-54-0
NORMAN SUSDAT
FDA SRS JS5U783RBU
PubChem 21160308