Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60916673

Structure

InChI Key QGAYNYYCZIZJCS-UHFFFAOYSA-N
Smiles OC(C)C(C)CCC(C)CCCC(C)C
InChI
InChI=1/C14H30O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h11-15H,6-10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H30O
Molecular Weight 214.23
AlogP 4.25
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 20.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 94021-94-0
NORMAN SUSDAT
PubChem 3023291