tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate

C14H24O3 — CID 101374940

IUPACtert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate
SMILESCC[C@@]1(C)CCCC(=O)C1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-6-14(5)9-7-8-10(15)11(14)12(16)17-13(2,3)4/h11H,6-9H2,1-5H3/t11?,14-/m0/s1
InChIKeyMMDRJHUJXAWQFF-IAXJKZSUSA-N
MW240.34 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate

tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate (PubChem CID 101374940) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate
PubChem CID101374940
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nametert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate
SMILESCC[C@@]1(C)CCCC(=O)C1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-6-14(5)9-7-8-10(15)11(14)12(16)17-13(2,3)4/h11H,6-9H2,1-5H3/t11?,14-/m0/s1
InChIKeyMMDRJHUJXAWQFF-IAXJKZSUSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.11
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 (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate (CID 101374940) is tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate is CC[C@@]1(C)CCCC(=O)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is MMDRJHUJXAWQFF-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-14(5)9-7-8-10(15)11(14)12(16)17-13(2,3)4/h11H,6-9H2,1-5H3/t11?,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate?
tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-ethyl-2-methyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 101374940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).