chempirical

3-Oxocyclobutanecarboxylic acid

C5H6O3CAS 23761-23-1114.10 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidKetone

Properties

Molecular formula
C5H6O3
Molar mass
114.10 g/mol
Exact mass
114.0317 Da
logP
0.05Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
23761-23-1
SMILES
C1C(CC1=O)C(=O)O
InChIKey
IENOFRJPUPTEMI-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8)

Weigh it out

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Names and synonyms

1 names
  • 3-Oxocyclobutane-1-carboxylic acid

Work with 3-Oxocyclobutanecarboxylic 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

3,5-Dioxocyclohexanecarboxylic acid42858-60-681 % similar 3-Oxocyclopentanecarboxylic acid98-78-267 % similar 4-Oxo-1,2-cyclopentanedicarboxylic acid1703-61-364 % similar Propane-1,2,3-tricarboxylic acid99-14-961 % similar 3-Methylenecyclobutanecarboxylic acid15760-36-858 % similar 4-Oxocyclohexanecarboxylic acid874-61-358 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-757 % similar Cyclopropanecarboxylic acid1759-53-157 % similar

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

Same formula

Glutaric anhydride108-55-4 4-Hydroxy-5-methyl-3(2H)-furanone19322-27-1 Methyl 4-hydroxybut-2-ynoate31555-05-2 4,5-Dimethyl-1,3-dioxol-2-one37830-90-3 5-Hydroxy-4-methyl-2(5H)-furanone40834-42-2 Methylsuccinic anhydride4100-80-5 Vinylethylene carbonate4427-96-7 Pyran-3,5-dione61363-56-2

Elsewhere

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