[(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate

C15H26O3 — CID 162399253

IUPAC[(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
SMILESCC(C)[C@@H]1C(=O)C[C@@H](C)C[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-9(2)13-11(16)7-10(3)8-12(13)18-14(17)15(4,5)6/h9-10,12-13H,7-8H2,1-6H3/t10-,12+,13-/m1/s1
InChIKeyQXUQIPDFPPRIBJ-KGYLQXTDSA-N
MW254.37 g/mol
LogP3.22
Rot. Bonds2

About [(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate

[(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate (PubChem CID 162399253) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
PubChem CID162399253
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
SMILESCC(C)[C@@H]1C(=O)C[C@@H](C)C[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-9(2)13-11(16)7-10(3)8-12(13)18-14(17)15(4,5)6/h9-10,12-13H,7-8H2,1-6H3/t10-,12+,13-/m1/s1
InChIKeyQXUQIPDFPPRIBJ-KGYLQXTDSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate (CID 162399253) is [(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate is CC(C)[C@@H]1C(=O)C[C@@H](C)C[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate?
The InChIKey is QXUQIPDFPPRIBJ-KGYLQXTDSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)13-11(16)7-10(3)8-12(13)18-14(17)15(4,5)6/h9-10,12-13H,7-8H2,1-6H3/t10-,12+,13-/m1/s1.
What are the key properties of [(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate?
[(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate has a molecular weight of 254.37 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-5-methyl-3-oxo-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162399253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).