chempirical

3-Oxocyclopentanecarboxylic acid

C6H8O3CAS 98-78-2128.13 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidKetone

Properties

Molecular formula
C6H8O3
Molar mass
128.13 g/mol
Exact mass
128.0473 Da
Melting point
65 °C
Boiling point
178–180 °C (at 17 Torr)
logP
0.44Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
98-78-2
SMILES
O=C1CCC(C(=O)O)C1
InChIKey
RDSNBKRWKBMPOP-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)

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

Names and synonyms

6 names
  • Cyclopentanecarboxylic acid, 3-oxo-
  • Cyclopentanone-3-carboxylic acid
  • NSC 19869
  • 3-Ketocyclopentylcarboxylic acid
  • 3-Oxocyclopentane-1-carboxylic acid
  • 3-Carboxycyclopentanone

Work with 3-Oxocyclopentanecarboxylic 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

4-Oxocyclohexanecarboxylic acid874-61-375 % similar 3,5-Dioxocyclohexanecarboxylic acid42858-60-662 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-754 % similar 1,4-Cyclohexanedicarboxylic acid619-81-854 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-954 % similar Cyclopentanecarboxylic acid3400-45-150 % similar Cyclobutanecarboxylic acid3721-95-750 % similar 1,3-Cyclopentanedicarboxylic acid4056-78-450 % similar

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

Same formula

Glycidyl acrylate106-90-1 Ketopantolactone13031-04-4 2,2-Dimethylsuccinic anhydride17347-61-4 2,5-Bis(hydroxymethyl)furan1883-75-6 Adipic anhydride2035-75-8 Sotolon28664-35-9 Ethyl (2E)-4-oxo-2-butenoate2960-66-9 Furaneol3658-77-3

Elsewhere

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