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N-[1,1-Bis[(Acetyloxy)Methyl]-3-(4-Octylphenyl)Propyl]Acetamide
CAS: 162358-09-0 | C25H39NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
162358-09-0
Molecular Formula:
C25H39NO5
Molecular Mass:
433.59 g/mol
Names and Synonyms:
N-[1,1-Bis[(Acetyloxy)Methyl]-3-(4-Octylphenyl)Propyl]Acetamide
Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-
N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide
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
Identifiers:
SMILES:
CCCCCCCCc1ccc(CCC(COC(C)=O)(COC(C)=O)N=C(C)O)cc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.59 g/mol | CAS Common Chemistry |
| 433.5890000000002 g/mol | RDKit | |
| 433.28282334799997 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(NC(=O)C)(COC(=O)C)CCC1=CC=C(C=C1)CCCCCCCC)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=GNDIBYIKXCMJGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.19000000000001 Ų | RDKit |
| LogP | 5.363600000000005 | RDKit |
| Molar Refractivity | 123.5778000000001 | RDKit |
