(2R,5R)-5-METHYL-2-(PROPAN-2-YL)CYCLOHEXANONE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9WZ3E2G6CL
EPA CompTox DTXSID7044475

Structure

InChI Key NFLGAXVYCFJBMK-RKDXNWHRSA-N
Smiles CC(C)[C@H]1CC[C@@H](C)CC1=O
InChI
InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/s2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O
Molecular Weight 154.14
AlogP 2.65
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 491-07-6
NORMAN SUSDAT
FDA SRS 9WZ3E2G6CL
CONTENTS