chempirical

tert-Butyl propiolate

C7H10O2CAS 13831-03-3126.15 g/mol

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AlkyneEster

Properties

Molecular formula
C7H10O2
Molar mass
126.15 g/mol
Exact mass
126.0681 Da
logP
0.96Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
13831-03-3
SMILES
CC(C)(C)OC(=O)C#C
InChIKey
XGTPDIIFEPTULX-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3

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Work with tert-Butyl propiolate

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 propiolate922-67-850 % similar Ethyl propiolate623-47-245 % similar tert-Butyl propionate20487-40-537 % similar tert-Butyl acrylate1663-39-435 % similar 1,1-Dimethylethyl 2-bromo-2-methylpropanoate23877-12-535 % similar tert-Butyl bromoacetate5292-43-335 % similar tert-Butyl methacrylate585-07-934 % similar 3-Butyn-2-one1423-60-533 % similar

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

Same formula

2-Methyl-1,3-cyclohexanedione1193-55-1 Cycloheptane-1,3-dione1194-18-9 3,4-Dimethyl-1,2-cyclopentanedione13494-06-9 3,5-Dimethyl-1,2-cyclopentanedione13494-07-0 Methyl 2,4-hexadienoate1515-80-6 Methyl 3-methylenecyclobutanecarboxylate15963-40-3 2-Acetylcyclopentanone1670-46-8 2-Propen-1-yl 2-butenoate20474-93-5

Elsewhere

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