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

C16H28OCAS 92413-47-3236.40 g/mol

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O
Ketone

Properties

Molecular formula
C16H28O
Molar mass
236.40 g/mol
Exact mass
236.2140 Da
logP
4.74Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4
Stereocentres
r, sin SMILES atom order

Hazards

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

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Identifiers

CAS number
92413-47-3
SMILES
CCCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1
InChIKey
LDUYZTOYURUHIX-HDJSIYSDNA-N
InChI
InChI=1/C16H28O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h13-15H,2-12H2,1H3/t13-,14-

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

Names and synonyms

3 names
  • [1,1′-Bicyclohexyl]-4-one, 4′-butyl-, trans-
  • trans-[4′-Butyl-1,1′-bicyclohexyl]-4-one
  • 4-(trans-4-Butylcyclohexyl)cyclohexanone

Work with trans-4′-Butyl[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′-Pentyl[1,1′-bicyclohexyl]-4-one84868-02-089 % similar trans-4′-Propyl[1,1′-bicyclohexyl]-4-one82832-73-379 % similar trans-4-[2-(4-Pentylcyclohexyl)ethyl]cyclohexanone121040-08-272 % similar 4-Pentylcyclohexanone61203-83-669 % similar 4-(4-Ethylcyclohexyl)cyclohexanone150763-13-663 % similar 4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone117923-32-762 % similar (Trans,trans)-4-Butyl-4′-propyl-1,1′-bicyclohexyl96624-52-161 % similar 4-Propylcyclohexanone40649-36-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(3R,3aS,6S,7R,8aS)-Octahydro-6-methoxy-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene19870-74-7 Isobornyl cyclohexanol3407-42-9 4-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanol66068-84-6 (-)-Ambrox6790-58-5

Elsewhere

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