chempirical

N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide

C25H39NO5CAS 162358-09-0433.59 g/mol

Open in Covalent MOL file
OOOOHNO
Ester

Properties

Molecular formula
C25H39NO5
Molar mass
433.59 g/mol
Exact mass
433.2828 Da
logP
5.36Crippen estimate
Polar surface area
85.2 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
15

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
162358-09-0
SMILES
CCCCCCCCc1ccc(CCC(COC(C)=O)(COC(C)=O)N=C(C)O)cc1
InChIKey
GNDIBYIKXCMJGO-UHFFFAOYSA-N
InChI
InChI=1S/C25H39NO5/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)

Weigh it out

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Names and synonyms

4 names
  • Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-
  • Acetic acid 2-acetoxymethyl-2-acetylamino-4-(4-octylphenyl)butyl ester
  • 2-Acetamido-2-acetoxymethyl-4-(4-octylphenyl)butyl acetate
  • 2-Acetamido-2-(4-octylphenethyl)-propane-1,3-diyl diacetate

Work with N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide

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-Hexylbenzoic acid21643-38-943 % similar 4-Octylbenzoic acid3575-31-343 % similar 4-Nonylbenzoic acid38289-46-243 % similar 4-Heptylbenzoic acid38350-87-743 % similar P-Octylacetophenone10541-56-741 % similar 4-Pentylbenzoic acid26311-45-541 % similar 1-(4-Hexylphenyl)ethanone37592-72-641 % similar 1-(4-Heptylphenyl)ethanone37593-03-641 % similar

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

Elsewhere

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