4-(trans-4-Butylcyclohexyl)benzoic acid

C₁₇H₂₄O₂CAS 83626-35-1260.38 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₇H₂₄O₂
Molar mass: 260.38 g/mol
Exact mass: 260.1776 Da
logP: 4.85Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 5
Stereocentres: r, sin SMILES atom order

Hazards

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

Identifiers

CAS number

83626-35-1

SMILES

CCCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1

InChIKey

BFZJIPFMDIHKKI-HDJSIYSDNA-N

InChI

InChI=1/C17H24O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h9-14H,2-8H2,1H3,(H,18,19)/t13-,14-

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Names and synonyms

2 names

Benzoic acid, 4-(trans-4-butylcyclohexyl)-
Benzoic acid, 4-(4-butylcyclohexyl)-, trans-

Work with 4-(trans-4-Butylcyclohexyl)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-Pentylcyclohexyl)benzoic acid65355-30-892 % similar 4-(trans-4-Propylcyclohexyl)benzoic acid65355-29-584 % similar 4-(trans-4-Ethylcyclohexyl)benzoic acid87592-41-472 % similar 4-Cyclohexylbenzoic acid20029-52-163 % similar 4-(trans-4-Butylcyclohexyl)phenol88581-00-460 % similar 4-Butylbenzoic acid20651-71-255 % similar 4-(trans-4-Pentylcyclohexyl)phenol82575-69-755 % similar 4-Pentylbenzoic acid26311-45-554 % similar

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

Same formula

Falcarindiol55297-87-5

Elsewhere

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