chempirical

(R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate

C28H38O5CAS 133676-09-2454.61 g/mol

Open in Covalent MOL file
OOOOO
EsterEther

Properties

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

Identifiers

CAS number
133676-09-2
SMILES
CCCCCC[C@@H](C)OC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCCC
InChIKey
PLGPDUBTEHIWRH-JOCHJYFZSA-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-/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • (R)-2-Octyl 4-[4-(hexyloxy)benzoyloxy]benzoate

Work with (R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)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

Similar compounds

4-(Hexyloxy)benzoic acid1142-39-851 % similar 4-(Heptyloxy)benzoic acid15872-42-151 % similar 4-(Nonyloxy)benzoic acid15872-43-251 % similar 4-(Undecyloxy)benzoic acid15872-44-351 % similar 4-(Dodecyloxy)benzoic acid2312-15-451 % similar Octyloxybenzoic acid2493-84-751 % similar 4-(Hexyloxy)benzoyl chloride39649-71-351 % similar p-Pentylphenyl p-propylbenzoate50649-60-051 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook