chempirical

trans-4′-Propyl[1,1′-bicyclohexyl]-4-one

C15H26OCAS 82832-73-3222.37 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C15H26O
Molar mass
222.37 g/mol
Exact mass
222.1984 Da
logP
4.35Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3
Stereocentres
r, sin SMILES atom order

Identifiers

CAS number
82832-73-3
SMILES
CCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1
InChIKey
AKCZQKBKWXBJOF-JOCQHMNTNA-N
InChI
InChI=1/C15H26O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h12-14H,2-11H2,1H3/t12-,13-

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

Names and synonyms

4 names
  • [1,1′-Bicyclohexyl]-4-one, 4′-propyl-, trans-
  • 4-(trans-4-Propylcyclohexyl)cyclohexanone
  • trans-4′-Propylbicyclohexan-4-one
  • trans-4-(4-Propylcyclohexyl)cyclohexanone

Work with trans-4′-Propyl[1,1′-bicyclohexyl]-4-one

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-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone117923-32-780 % similar trans-4′-Butyl[1,1′-bicyclohexyl]-4-one92413-47-379 % similar 4-Propylcyclohexanone40649-36-376 % similar trans-4′-Pentyl[1,1′-bicyclohexyl]-4-one84868-02-076 % similar trans-4-[2-(4-Pentylcyclohexyl)ethyl]cyclohexanone121040-08-260 % similar 4-Pentylcyclohexanone61203-83-657 % similar (Trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-carboxylic acid65355-32-055 % similar (Trans,trans)-4-ethyl-4′-propyl-1,1′-bicyclohexyl96624-41-854 % similar

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

Same formula

trans-Farnesol106-28-5 Bisabolol23089-26-1 trans-Nerolidol40716-66-3 Farnesol4602-84-0 Beta-eudesmol473-15-4 Guaiol489-86-1 Bisabolol515-69-5 Patchoulol5986-55-0

Elsewhere

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