tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate

C15H26O3 — CID 101374942

IUPACtert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)[C@@]1(C)CCCC(=O)C1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O3/c1-10(2)15(6)9-7-8-11(16)12(15)13(17)18-14(3,4)5/h10,12H,7-9H2,1-6H3/t12?,15-/m1/s1
InChIKeyIJGISYBDUICARU-WPZCJLIBSA-N
MW254.37 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate

tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 101374942) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID101374942
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nametert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)[C@@]1(C)CCCC(=O)C1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O3/c1-10(2)15(6)9-7-8-11(16)12(15)13(17)18-14(3,4)5/h10,12H,7-9H2,1-6H3/t12?,15-/m1/s1
InChIKeyIJGISYBDUICARU-WPZCJLIBSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate
CID 5314361
Cyclohexanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester
CID 227357
Diethyl methyl(3-oxocyclohexyl)malonate
CID 103616
Methyl 2-methyl-6-oxocyclohexane-1-carboxylate
CID 11116478
Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 101027
Methyl 3-cyclohexyl-3-oxopropanoate
CID 11008598
Diethyl 2-methylcyclohexane-1,1-dicarboxylate
CID 272780
Ethyl 5-ethyl-2-oxocyclohexane-1-carboxylate
CID 14163365
Methyl 2-cyclohexyl-3-oxobutanoate
CID 2757994
Methyl 3,3-dimethyl-2-oxocyclohexane-1-carboxylate
CID 10261800
Methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 12441545

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate (CID 101374942) is tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate is CC(C)[C@@]1(C)CCCC(=O)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is IJGISYBDUICARU-WPZCJLIBSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)15(6)9-7-8-11(16)12(15)13(17)18-14(3,4)5/h10,12H,7-9H2,1-6H3/t12?,15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate?
tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-6-oxo-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 101374942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).