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

Structure

InChI Key VQJBKPGRSJADAG-UHFFFAOYSA-N
Smiles O=C(C)CC(C=C(C)CCC=C(C)C)CC(=O)C
InChI
InChI=1/C16H26O2/c1-12(2)7-6-8-13(3)9-16(10-14(4)17)11-15(5)18/h7,9,16H,6,8,10-11H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26O2
Molecular Weight 250.19
AlogP 4.25
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 34.14
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84878-53-5
NORMAN SUSDAT
PubChem 3020201