chempirical

(Trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-carboxylic acid

C16H28O2CAS 65355-32-0252.40 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C16H28O2
Molar mass
252.40 g/mol
Exact mass
252.2089 Da
logP
4.48Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4
Stereocentres
r, s, r, rin SMILES atom order

Identifiers

CAS number
65355-32-0
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1
InChIKey
JXPGQFKJNKWDKP-KTSLABGINA-N
InChI
InChI=1/C16H28O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h12-15H,2-11H2,1H3,(H,17,18)/t12-,13-,14-,15-

Weigh it out

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

Names and synonyms

4 names
  • [1,1′-Bicyclohexyl]-4-carboxylic acid, 4′-propyl-, (trans,trans)-
  • trans-4-(trans-4-Propylcyclohexyl)cyclohexanecarboxylic acid
  • (Trans,trans)-4′-Propyl-1,1′-bicyclohexyl-4-carboxylic acid
  • trans-4-(4-Propylcyclohexyl)cyclohexanecarboxylic acid

Work with (Trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-carboxylic acid

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,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-carboxylic acid65355-33-178 % similar Buciclic acid38289-28-071 % similar (Trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-carboxylic acid84976-67-071 % similar trans-4-Pentylcyclohexanecarboxylic acid38289-29-169 % similar Valproic acid99-66-168 % similar 4-(1-Methylethyl)cyclohexanecarboxylic acid62067-45-256 % similar trans-4-(1-Methylethyl)cyclohexanecarboxylic acid7077-05-656 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-756 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook