chempirical

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

C16H28OCAS 92413-47-3236.40 g/mol

Open in Covalent MOL file
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

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-

Weigh it out

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

4-Pentylcyclohexanone61203-83-669 % 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 (Trans,trans)-4-pentyl-4′-propyl-1,1′-bicyclohexyl92263-41-753 % similar (Trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-carboxylic acid65355-33-151 % similar 5-Nonanone502-56-750 % similar (Trans,trans)-4-butyl-4′-ethenyl-1,1′-bicyclohexyl153429-47-149 % 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

PubChem CAS Common Chemistry NIST WebBook