Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00873978

Structure

InChI Key VKKFWRYCMZBXIG-UHFFFAOYSA-N
Smiles CC(C)CC(C)CC(CC(C)C)OCCO
InChI
InChI=1S/C14H30O2/c1-11(2)8-13(5)10-14(9-12(3)4)16-7-6-15/h11-15H,6-10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H30O2
Molecular Weight 230.22
AlogP 3.48
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 29.46
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 10137-98-1
NORMAN SUSDAT
PubChem 24982
ChemSpider 23352.0