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

Structure

InChI Key DVHRFWZHTSURSQ-UHFFFAOYSA-N
Smiles O=C(OCCCC)C(O)=CC(=O)C(=CC)C
InChI
InChI=1/C12H18O4/c1-4-6-7-16-12(15)11(14)8-10(13)9(3)5-2/h5,8,14H,4,6-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O4
Molecular Weight 226.12
AlogP 2.31
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 63.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85237-84-9
NORMAN SUSDAT