Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30941376

Structure

InChI Key UKTHULMXFLCNAV-UHFFFAOYSA-N
Smiles O1CC1CCCCC=C
InChI
InChI=1/C8H14O/c1-2-3-4-5-6-8-7-9-8/h2,8H,1,3-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O
Molecular Weight 126.1
AlogP 2.13
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 12.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 19600-63-6
NORMAN SUSDAT
PubChem 29678