chempirical

Methyl furan-3-carboxylate

C6H6O3CAS 13129-23-2126.11 g/mol

Open in Covalent MOL file
OOO
Ester

Properties

Molecular formula
C6H6O3
Molar mass
126.11 g/mol
Exact mass
126.0317 Da
logP
1.07Crippen estimate
Polar surface area
39.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
13129-23-2
SMILES
COC(=O)C1=COC=C1
InChIKey
ZKHQSQYLKSSYIP-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3

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Work with Methyl furan-3-carboxylate

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 3-furoate614-98-261 % similar Dimethyl terephthalate120-61-659 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-559 % similar Methyl coumalate6018-41-356 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-454 % similar Methyl benzoate93-58-353 % similar Dimethyl isophthalate1459-93-452 % similar Methyl 4-biphenylcarboxylate720-75-252 % similar

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

Same formula

Phloroglucinol108-73-6 Maltol118-71-8 Acrylic anhydride2051-76-5 3-Methylfuran-2-carboxylic acid4412-96-8 3-Oxabicyclo[3.2.0]heptane-2,4-dione4462-96-8 Hydroxyquinol533-73-3 Methyl 2-furoate611-13-2 Hydroxymethylfurfural67-47-0

Elsewhere

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