Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067974

Structure

InChI Key LEWSEJSBOCWBQY-UHFFFAOYSA-N
Smiles OC1(CC=C)CCCC1
InChI
InChI=1S/C8H14O/c1-2-5-8(9)6-3-4-7-8/h2,9H,1,3-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O1
Molecular Weight 126.1
AlogP 1.87
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 36399-21-0
NORMAN SUSDAT
PubChem 118323
ChemSpider 105751.0