Back to Search
1-(1,1-Dimethylethyl) 5,8,11,14-Tetraoxa-2-Azaheptadecanedioate
CAS: 756525-91-4 | C16H31NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
756525-91-4
Molecular Formula:
C16H31NO8
Molecular Mass:
365.42 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 5,8,11,14-Tetraoxa-2-Azaheptadecanedioate
5,8,11,14-Tetraoxa-2-azaheptadecanedioic acid, 1-(1,1-dimethylethyl) ester
1-(1,1-Dimethylethyl) 5,8,11,14-tetraoxa-2-azaheptadecanedioate
3-[2-[2-[2-[2-(tert-Butoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
N-(tert-Butyloxycarbonyl)-15-amino-4,7,10,13-tetraoxapentanedecanoic acid
2,2-Dimethyl-4-oxo-3,8,11,14,17-pentaoxa-5-azaicosan-20-oic acid
Triethylene glycol 2-(Boc-amino)ethyl ether 2-carboxyethyl ether
15-(Boc-amino)-4,7,10,13-tetraoxapentadecanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=NCCOCCOCCOCCOCCC(=O)O
InChI:
InChI=1S/C16H31NO8/c1-16(2,3)25-15(20)17-5-7-22-9-11-24-13-12-23-10-8-21-6-4-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 365.42 g/mol | CAS Common Chemistry |
| 365.4230000000001 g/mol | RDKit | |
| 365.20496695199995 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCCOCCOCCOCCOCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H31NO8/c1-16(2,3)25-15(20)17-5-7-22-9-11-24-13-12-23-10-8-21-6-4-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=YEIYIPDFZMLJQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 5,8,11,14-tetraoxa-2-azaheptadecanedioate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.04 Ų | RDKit |
| LogP | 1.256600000000001 | RDKit |
| Molar Refractivity | 91.29760000000007 | RDKit |
