Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5L2NZP42Y7
EPA CompTox DTXSID6071530

Structure

InChI Key CZOUKEVZSCNCAE-UHFFFAOYSA-N
Smiles CC(C)CC(=O)C=C/C(C)C
InChI
InChI=1S/C10H18O/c1-8(2)5-6-10(11)7-9(3)4/h5-6,8-9H,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O1
Molecular Weight 154.14
AlogP 2.81
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 68419-46-5
NORMAN SUSDAT
FDA SRS 5L2NZP42Y7
PubChem 1550577
ChemSpider 1267125.0