3-Ethoxy-2,2-dimethyl-3-oxopropanoic acid

C7H12O4CAS 5471-77-2160.17 g/mol

Open in Covalent MOL file
OOOOH
Carboxylic acidEster

Properties

Molecular formula
C7H12O4
Molar mass
160.17 g/mol
Exact mass
160.0736 Da
logP
0.66Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
5471-77-2
SMILES
CCOC(=O)C(C)(C)C(=O)O
InChIKey
WDWFSABLPAHCPF-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)

Weigh it out

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

Work with 3-Ethoxy-2,2-dimethyl-3-oxopropanoic acid

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

Ethyl pivalate3938-95-253 % similar Ethyl 2-bromoisobutyrate600-00-053 % similar Ethyl 2-hydroxyisobutyrate80-55-753 % similar Dimethylmalonic acid595-46-052 % similar Ethyl 1-methylcyclopropanecarboxylate71441-76-450 % similar 1,3-Diethyl 2-ethyl-2-methylpropanedioate2049-70-948 % similar Diethyl bis(hydroxymethyl)malonate20605-01-048 % similar 2,2-Difluoropropionic acid ethyl ester28781-85-348 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diethyl malonate105-53-3 Monoethyl glutarate1070-62-8 Pimelic acid111-16-0 Dimethyl glutarate1119-40-0 2-Methoxyethyl 3-oxobutanoate22502-03-0 Dimethyl (R)-(+)-methylsuccinate22644-27-5 1,3-Dimethyl 2-ethylpropanedioate26717-67-9 Poly(glyceryl methacrylate)28474-30-8

Elsewhere

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