1-Methyl bicyclo[2.2.2]octane-1,4-dicarboxylate

C₁₁H₁₆O₄CAS 18720-35-9212.24 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₁₁H₁₆O₄
Molar mass: 212.24 g/mol
Exact mass: 212.1049 Da
Melting point: 173–176 °C
logP: 1.58Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18720-35-9

SMILES

COC(=O)C12CCC(C(=O)O)(CC1)CC2

InChIKey

KBZVAQVEHVGIEI-UHFFFAOYSA-N

InChI

InChI=1S/C11H16O4/c1-15-9(14)11-5-2-10(3-6-11,4-7-11)8(12)13/h2-7H2,1H3,(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Bicyclo[2.2.2]octane-1,4-dicarboxylic acid, 1-methyl ester
Bicyclo[2.2.2]octane-1,4-dicarboxylic acid, monomethyl ester
4-(Methoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid
4-(Methoxycarbonyl)bicyclo[2.2.2]octan-1-carboxylic acid
1-Methyl bicyclo(2.2.2)octane-1,4-dicarboxylate

Work with 1-Methyl bicyclo[2.2.2]octane-1,4-dicarboxylate

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

3-(Methoxycarbonyl)bicyclo(1.1.1)pentane-1-carboxylic acid83249-10-972 % similar Dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate1459-96-772 % similar 1,1-Cyclopropanedicarboxylic acid monomethyl ester113020-21-663 % similar Bicyclo[2.2.2]octane-1,4-dicarboxylic acid711-02-460 % similar 4-Aminobicyclo[2.2.2]octane-1-carboxylic acid methyl ester135908-33-758 % similar Bicyclo(2.2.1)heptane-1,4-dicarboxylic acid15544-51-150 % similar Dimethyl 1,1-cyclopropanedicarboxylate6914-71-248 % similar Adamantane-1-carboxylic acid methyl ester711-01-345 % similar

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

Same formula

Neopentyl glycol diacrylate2223-82-7 2,3,4,5-Tetramethoxytoluene35896-58-3 3,9-Divinyl-2,4,8,10-tetraoxaspiro[5.5]undecane78-19-3

Elsewhere

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