4-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate

C₁₉H₂₈O₃CAS 67589-47-3304.43 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₉H₂₈O₃
Molar mass: 304.43 g/mol
Exact mass: 304.2038 Da
logP: 4.99Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7
Stereocentres: r, sin SMILES atom order

Identifiers

CAS number

67589-47-3

SMILES

CCCC[C@H]1CC[C@H](C(=O)Oc2ccc(OCC)cc2)CC1

InChIKey

JAYBMJPZPJBTQZ-WKILWMFINA-N

InChI

InChI=1/C19H28O3/c1-3-5-6-15-7-9-16(10-8-15)19(20)22-18-13-11-17(12-14-18)21-4-2/h11-16H,3-10H2,1-2H3/t15-,16-

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Names and synonyms

8 names

Cyclohexanecarboxylic acid, 4-butyl-, 4-ethoxyphenyl ester, trans-
4-Ethoxyphenyl trans-4-butylcyclohexylcarboxylate
p-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate
trans-4-Butyl-(4-ethoxyphenyl)cyclohexanecarboxylate
trans-4-Ethoxyphenyl 4-butylcyclohexane-1-carboxylate
4-Ethoxyphenyl trans-4-butylcyclohexane-1-carboxylate
4-HEB-O2
4-Ethoxyphenyl 4-butylcyclohexanecarboxylate

Work with 4-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate

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

1-Ethoxy-4-(trans-4-pentylcyclohexyl)benzene84540-32-954 % similar 1-Ethoxy-4-(trans-4-propylcyclohexyl)benzene80944-44-148 % similar Buciclic acid38289-28-042 % similar 1,3-Diethyl 2-butylpropanedioate133-08-440 % similar 1,1′-[1,4-Cyclohexanediylbis(methylene)] bis(2-ethylhexanoate)53148-32-640 % similar 1,4-Diethoxybenzene122-95-239 % similar 1-(4-Ethoxyphenyl)ethanone1676-63-739 % similar 4-Ethoxybenzamide55836-71-039 % similar

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

Same formula

[8]-Shogaol36700-45-5 7α-Hydroxy-dhea53-00-9

Elsewhere

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