Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5WA6R1KL5J
EPA CompTox DTXSID4041818

Structure

InChI Key RQXTZKGDMNIWJF-UHFFFAOYSA-N
Smiles CCC(C)C1CCCCC1=O
InChI
InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O1
Molecular Weight 154.14
AlogP 2.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 14765-30-1
NORMAN SUSDAT
FDA SRS 5WA6R1KL5J
PubChem 61771
ChemSpider 55659.0