S-(+)-2-Octyl 4-(4-hexyloxybenzoyloxy)benzoate

C₂₈H₃₈O₅CAS 87321-20-8454.61 g/mol

Open in Covalent MOL file

Ester Ether

Properties

Molecular formula: C₂₈H₃₈O₅
Molar mass: 454.61 g/mol
Exact mass: 454.2719 Da
logP: 7.38Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 15
Stereocentres: 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

87321-20-8

SMILES

CCCCCC[C@H](C)OC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCCC

InChIKey

PLGPDUBTEHIWRH-QFIPXVFZSA-N

InChI

InChI=1S/C28H38O5/c1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3/t22-/m0/s1

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Names and synonyms

1 names

4-((((2S)-Octan-2-yl)oxy)carbonyl)phenyl 4-(hexyloxy)benzoate

Work with S-(+)-2-Octyl 4-(4-hexyloxybenzoyloxy)benzoate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate133676-09-2Enantiomer

Similar compounds

4-(Hexyloxy)benzoic acid1142-39-851 % similar 4-(Heptyloxy)benzoic acid15872-42-151 % similar 4-(Nonyloxy)benzoic acid15872-43-251 % similar 4-Undecyloxybenzoic acid15872-44-351 % similar 4-(Dodecyloxy)benzoic acid2312-15-451 % similar Octyloxybenzoic acid2493-84-751 % similar 4-(Hexyloxy)benzoyl chloride39649-71-351 % similar 4-Octyloxybenzoyl chloride40782-53-451 % similar

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

Elsewhere

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