Methyl 2-cyclohexanonecarboxylate

C₈H₁₂O₃CAS 41302-34-5156.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₂O₃
Molar mass: 156.18 g/mol
Exact mass: 156.0786 Da
Boiling point: 95–107 °C (at 30 Torr)
logP: 0.92Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Identifiers

CAS number

41302-34-5

SMILES

COC(=O)C1CCCCC1=O

InChIKey

JEENWEAPRWGXSG-UHFFFAOYSA-N

InChI

InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6H,2-5H2,1H3

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Names and synonyms

7 names

Cyclohexanecarboxylic acid, 2-oxo-, methyl ester
Methyl 2-oxocyclohexanecarboxylate
2-Carbomethoxycyclohexanone
2-(Methoxycarbonyl)cyclohexanone
Methyl 2-oxo-1-cyclohexanecarboxylate
Methyl 2-oxocyclohexylcarboxylate
2-Oxocyclohexanecarboxylic acid methyl ester

Work with Methyl 2-cyclohexanonecarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-oxocyclopentanecarboxylate10472-24-989 % similar Ethyl 2-oxocyclohexanecarboxylate1655-07-864 % similar Dimethyl succinylsuccinate6289-46-957 % similar Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate4160-61-654 % similar Methyl cyclopentanecarboxylate4630-80-253 % similar 2-Acetylcyclohexanone874-23-753 % similar Methyl cyclohexanecarboxylate4630-82-452 % similar Methyl 4-oxo-3-piperidinecarboxylate hydrochloride71486-53-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Tetrahydrofurfuryl acrylate2399-48-6 Ethyl 3-cyclopropyl-3-oxopropanoate24922-02-9 3,4-Epoxycyclohexanecarboxylate methyl ester41088-52-2 1,4-Dioxaspiro[4.5]decan-8-one4746-97-8 Ethyl 2-oxocyclopentanecarboxylate611-10-9 Methyl 4-oxocyclohexanecarboxylate6297-22-9

Elsewhere

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