Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2M3M6634B7
EPA CompTox DTXSID1047659

Structure

InChI Key MTDCXFZGUVZRSQ-UHFFFAOYSA-N
Smiles COC(=O)CC=CCCCCC
InChI
InChI=1/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h7-8H,3-6,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 2.69
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13481-87-3
NORMAN SUSDAT
FDA SRS 2M3M6634B7