chempirical

trans-4-[2-(4-Pentylcyclohexyl)ethyl]cyclohexanone

C19H34OCAS 121040-08-2278.48 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C19H34O
Molar mass
278.48 g/mol
Exact mass
278.2610 Da
logP
5.91Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
7

Identifiers

CAS number
121040-08-2
SMILES
CCCCCC1CCC(CC1)CCC2CCC(=O)CC2
InChIKey
ISFMATRVDNBZMP-UHFFFAOYSA-N
InChI
InChI=1S/C19H34O/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-14-19(20)15-13-18/h16-18H,2-15H2,1H3

Weigh it out

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

Work with trans-4-[2-(4-Pentylcyclohexyl)ethyl]cyclohexanone

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-Pentylcyclohexanone61203-83-696 % similar trans-4′-Pentyl[1,1′-bicyclohexyl]-4-one84868-02-082 % similar 4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone117923-32-773 % similar trans-4′-Butyl[1,1′-bicyclohexyl]-4-one92413-47-372 % similar 4-Propylcyclohexanone40649-36-369 % similar trans-4′-Propyl[1,1′-bicyclohexyl]-4-one82832-73-360 % similar 6-Undecanone927-49-158 % similar Pentylcyclohexane4292-92-656 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook