chempirical

4-Oxocyclohexanecarboxylic acid

C7H10O3CAS 874-61-3142.15 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidKetone

Properties

Molecular formula
C7H10O3
Molar mass
142.15 g/mol
Exact mass
142.0630 Da
Melting point
75–76 °C
Boiling point
210 °C (at 25 Torr)
logP
0.83Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
874-61-3
SMILES
O=C1CCC(C(=O)O)CC1
InChIKey
OWLXUYGCLDGHJJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)

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Names and synonyms

5 names
  • Cyclohexanecarboxylic acid, 4-oxo-
  • 4-Ketocyclohexanecarboxylic acid
  • Cyclohexanone-4-carboxylic acid
  • 4-Oxo-1-cyclohexanecarboxylic acid
  • 4-Ketocyclohexylcarboxylic acid

Work with 4-Oxocyclohexanecarboxylic 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-Oxocyclopentanecarboxylic acid98-78-275 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-767 % similar 1,4-Cyclohexanedicarboxylic acid619-81-867 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-967 % similar Cyclopentanecarboxylic acid3400-45-161 % similar Cyclobutanecarboxylic acid3721-95-761 % similar Cycloheptanecarboxylic acid1460-16-858 % similar Cyclohexanecarboxylic acid98-89-558 % similar

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

Same formula

Methyl 2-oxocyclopentanecarboxylate10472-24-9 Glycidyl methacrylate106-91-2 Allyl acetoacetate1118-84-9 4-(Acetyloxy)-2-methyl-2-butenal14918-80-0 5-Ethyl-4-hydroxy-2-methyl-3(2H)-furanone27538-09-6 Homofuraneol27538-10-9 2,2-Dimethylglutaric anhydride2938-48-9 Methyl β-oxocyclopropanepropanoate32249-35-7

Elsewhere

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