[(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate

C12H20O3 — CID 164676829

IUPAC[(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(C)C)CC(=O)[C@@H]1C
InChIInChI=1S/C12H20O3/c1-7(2)10-5-11(14)8(3)12(6-10)15-9(4)13/h7-8,10,12H,5-6H2,1-4H3/t8-,10-,12+/m0/s1
InChIKeyLLSBHADTWXNCQU-PTOFAABTSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds2

About [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate

[(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate (PubChem CID 164676829) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate
PubChem CID164676829
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(C)C)CC(=O)[C@@H]1C
InChIInChI=1S/C12H20O3/c1-7(2)10-5-11(14)8(3)12(6-10)15-9(4)13/h7-8,10,12H,5-6H2,1-4H3/t8-,10-,12+/m0/s1
InChIKeyLLSBHADTWXNCQU-PTOFAABTSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate?
The IUPAC name of [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate (CID 164676829) is [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate is CC(=O)O[C@@H]1C[C@@H](C(C)C)CC(=O)[C@@H]1C.
What is the InChIKey of [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate?
The InChIKey is LLSBHADTWXNCQU-PTOFAABTSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)10-5-11(14)8(3)12(6-10)15-9(4)13/h7-8,10,12H,5-6H2,1-4H3/t8-,10-,12+/m0/s1.
What are the key properties of [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate?
[(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-2-methyl-3-oxo-5-propan-2-ylcyclohexyl] acetate is sourced from PubChem (CID 164676829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).