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Molecule
1-(1,1-Dimethylethyl) 5,8,11,14-Tetraoxa-2-Azaheptadecanedioate
CAS: 756525-91-4 · C16H31NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 756525-91-4
- Molecular Formula
- C16H31NO8
- Molecular Mass
- 365.42 g/mol
Identifiers
CAS Registry Number
756525-91-4
SMILES
CC(C)(C)OC(O)=NCCOCCOCCOCCOCCC(=O)O
InChI Key
YEIYIPDFZMLJQH-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-(1,1-Dimethylethyl) 5,8,11,14-Tetraoxa-2-Azaheptadecanedioate Systematic Name
- 5,8,11,14-Tetraoxa-2-azaheptadecanedioic acid, 1-(1,1-dimethylethyl) ester Synonym
- 1-(1,1-Dimethylethyl) 5,8,11,14-tetraoxa-2-azaheptadecanedioate Synonym
- 3-[2-[2-[2-[2-(tert-Butoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid Synonym
- N-(tert-Butyloxycarbonyl)-15-amino-4,7,10,13-tetraoxapentanedecanoic acid Synonym
- 2,2-Dimethyl-4-oxo-3,8,11,14,17-pentaoxa-5-azaicosan-20-oic acid Synonym
- Triethylene glycol 2-(Boc-amino)ethyl ether 2-carboxyethyl ether Synonym
- 15-(Boc-amino)-4,7,10,13-tetraoxapentadecanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.42 g/mol | CAS Common Chemistry |
| 365.4230000000001 g/mol | RDKit | |
| 365.423 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 |
| 1.2566 | RDKit | |
| Molar Refractivity | 91.29760000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 365.20496695199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 365.42 g/mol. Edit any field — others recompute live.
