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27-Amino-4,7,10,13,16,19,22,25-Octaoxaheptacosanoic Acid
CAS: 756526-04-2 | C19H39NO10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
756526-04-2
Molecular Formula:
C19H39NO10
Molecular Mass:
441.52 g/mol
Names and Synonyms:
27-Amino-4,7,10,13,16,19,22,25-Octaoxaheptacosanoic Acid
4,7,10,13,16,19,22,25-Octaoxaheptacosanoic acid, 27-amino-
3,6,9,12,15,18,21,24-Octaoxaheptacosan-27-oic acid, 1-amino-
27-Amino-4,7,10,13,16,19,22,25-octaoxaheptacosanoic acid
1-Amino-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-oic acid
Identifiers:
SMILES:
NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI:
InChI=1S/C19H39NO10/c20-2-4-24-6-8-26-10-12-28-14-16-30-18-17-29-15-13-27-11-9-25-7-5-23-3-1-19(21)22/h1-18,20H2,(H,21,22)
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 | 441.52 g/mol | CAS Common Chemistry |
| 441.5180000000003 g/mol | RDKit | |
| 441.25739644799995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCN | CAS Common Chemistry |
| InChI | InChI=1S/C19H39NO10/c20-2-4-24-6-8-26-10-12-28-14-16-30-18-17-29-15-13-27-11-9-25-7-5-23-3-1-19(21)22/h1-18,20H2,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=YLKOHZCQTVYVDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 27-Amino-4,7,10,13,16,19,22,25-octaoxaheptacosanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 26 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 137.16000000000003 Ų | RDKit |
| LogP | -0.44739999999999275 | RDKit |
| Molar Refractivity | 107.8592000000001 | RDKit |
