Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4JW244G15F
EPA CompTox DTXSID7059488

Structure

InChI Key TWXWPPKDQOWNSX-UHFFFAOYSA-N
Smiles O=C(C1CCCCC1)C1CCCCC1
InChI
InChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O1
Molecular Weight 194.17
AlogP 3.72
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 119-60-8
NORMAN SUSDAT
FDA SRS 4JW244G15F
PubChem 8403
ChemSpider 8096.0