Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90965396

Structure

InChI Key QVCDGEQFSCTPBS-UHFFFAOYSA-N
Smiles O=C(NCC)C(CC(C)C)C(C)CC
InChI
InChI=1/C12H25NO/c1-6-10(5)11(8-9(3)4)12(14)13-7-2/h9-11H,6-8H2,1-5H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H25NO
Molecular Weight 199.19
AlogP 3.67
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 32.59
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 51115-78-7
NORMAN SUSDAT
PubChem 3016604