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Molecule
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
Identifiers
CAS Registry Number
756526-04-2
SMILES
NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI Key
YLKOHZCQTVYVDB-UHFFFAOYSA-N
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)
Names and Synonyms
- 27-Amino-4,7,10,13,16,19,22,25-Octaoxaheptacosanoic Acid Systematic Name
- 4,7,10,13,16,19,22,25-Octaoxaheptacosanoic acid, 27-amino- Synonym
- 3,6,9,12,15,18,21,24-Octaoxaheptacosan-27-oic acid, 1-amino- Synonym
- 27-Amino-4,7,10,13,16,19,22,25-octaoxaheptacosanoic acid Synonym
- 1-Amino-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-oic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.52 g/mol | CAS Common Chemistry |
| 441.5180000000003 g/mol | RDKit | |
| 441.518 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 |
| 137.16 Ų | RDKit | |
| LogP | -0.44739999999999275 | RDKit |
| -0.4474 | RDKit | |
| Molar Refractivity | 107.8592000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 441.25739644799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 441.52 g/mol. Edit any field — others recompute live.
