chempirical

4-(trans-4-Propylcyclohexyl)benzoic acid

C16H22O2CAS 65355-29-5246.35 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C16H22O2
Molar mass
246.35 g/mol
Exact mass
246.1620 Da
logP
4.46Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4
Stereocentres
r, sin SMILES atom order

Identifiers

CAS number
65355-29-5
SMILES
CCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1
InChIKey
VACLULPMEXHBMD-JOCQHMNTNA-N
InChI
InChI=1/C16H22O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h8-13H,2-7H2,1H3,(H,17,18)/t12-,13-

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Names and synonyms

2 names
  • Benzoic acid, 4-(trans-4-propylcyclohexyl)-
  • Benzoic acid, 4-(4-propylcyclohexyl)-, trans-

Work with 4-(trans-4-Propylcyclohexyl)benzoic 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

4-(trans-4-Butylcyclohexyl)benzoic acid83626-35-184 % similar 4-(trans-4-Pentylcyclohexyl)benzoic acid65355-30-882 % similar 4-(trans-4-Ethylcyclohexyl)benzoic acid87592-41-476 % similar 4-Cyclohexylbenzoic acid20029-52-162 % similar 4-(trans-4-Propylcyclohexyl)phenol81936-33-658 % similar 1-Bromo-4-(trans-4-propylcyclohexyl)benzene86579-53-554 % similar 4-Propylbenzoic acid2438-05-353 % similar 1-Methoxy-4-(trans-4-propylcyclohexyl)benzene81936-32-551 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook