chempirical

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

C17H30OCAS 84868-02-0250.43 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C17H30O
Molar mass
250.43 g/mol
Exact mass
250.2297 Da
logP
5.13Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5
Stereocentres
r, sin SMILES atom order

Identifiers

CAS number
84868-02-0
SMILES
CCCCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1
InChIKey
OZLFNAZSDVXEFU-SHTZXODSNA-N
InChI
InChI=1/C17H30O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h14-16H,2-13H2,1H3/t14-,15-

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Names and synonyms

2 names
  • [1,1′-Bicyclohexyl]-4-one, 4′-pentyl-, trans-
  • 4-(trans-4-Pentylcyclohexyl)cyclohexanone

Work with trans-4′-Pentyl[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

trans-4′-Butyl[1,1′-bicyclohexyl]-4-one92413-47-389 % similar trans-4-[2-(4-Pentylcyclohexyl)ethyl]cyclohexanone121040-08-282 % similar 4-Pentylcyclohexanone61203-83-679 % similar trans-4′-Propyl[1,1′-bicyclohexyl]-4-one82832-73-376 % similar (Trans,trans)-4-pentyl-4′-propyl-1,1′-bicyclohexyl92263-41-762 % similar (Trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-carboxylic acid65355-33-158 % similar 4-Propylcyclohexanone40649-36-357 % similar (Trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-ol82575-70-055 % similar

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

Same formula

4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone117923-32-7 Civetone542-46-1

Elsewhere

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