1-METHYL-4-ISOPROPENYLCYCLOHEXAN-3-YL ACETATE.

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

Structure

InChI Key HLHIVJRLODSUCI-UHFFFAOYSA-N
Smiles C[C@@H]1CC[C@H]([C@@H](C1)OC(C)=O)C(C)=C
InChI
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O2
Molecular Weight 196.15
AlogP 2.93
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 57576-09-7
NORMAN SUSDAT
PubChem 494311
ChemSpider 432658.0
CONTENTS