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Molecule
Poly(Oxy-1,2-Ethanediyl), Α-[6-Hydroxy-6-Oxido-1,12-Dioxo-9-[(1-Oxooctadecyl)Oxy]-5,7,11-Trioxa-2-Aza-6-Phosphanonacos-1-Yl]-Ω-Methoxy-
CAS: 147867-65-0 · C45H88NO11P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147867-65-0
- Molecular Formula
- C45H88NO11P
- Molecular Mass
- 850.17 g/mol
Identifiers
CAS Registry Number
147867-65-0
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=C(O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Key
ULSDQCPIMGVPAF-UHFFFAOYSA-N
InChI
InChI=1S/C45H88NO11P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(47)54-40-42(41-56-58(50,51)55-37-36-46-45(49)53-39-38-52-3)57-44(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,46,49)(H,50,51)
Names and Synonyms
- Poly(Oxy-1,2-Ethanediyl), Α-[6-Hydroxy-6-Oxido-1,12-Dioxo-9-[(1-Oxooctadecyl)Oxy]-5,7,11-Trioxa-2-Aza-6-Phosphanonacos-1-Yl]-Ω-Methoxy- Systematic Name
- Poly(oxy-1,2-ethanediyl), α-[6-hydroxy-6-oxido-1,12-dioxo-9-[(1-oxooctadecyl)oxy]-5,7,11-trioxa-2-aza-6-phosphanonacos-1-yl]-ω-methoxy- Synonym
- Poly(oxy-1,2-ethanediyl), α-[6-hydroxy-1,12-dioxo-9-[(1-oxooctadecyl)oxy]-5,7,11-trioxa-2-aza-6-phosphanonacos-1-yl]-ω-methoxy-, P-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 850.17 g/mol | CAS Common Chemistry |
| 850.168999999999 g/mol | RDKit | |
| 850.169 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOC)NCCOP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C45H88NO11P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(47)54-40-42(41-56-58(50,51)55-37-36-46-45(49)53-39-38-52-3)57-44(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,46,49)(H,50,51) | CAS Common Chemistry |
| InChI Key | InChIKey=ULSDQCPIMGVPAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Poly(oxy-1,2-ethanediyl), α-[6-hydroxy-6-oxido-1,12-dioxo-9-[(1-oxooctadecyl)oxy]-5,7,11-trioxa-2-aza-6-phosphanonacos-1-yl]-ω-methoxy- | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 45 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 159.41 Ų | RDKit |
| 173.0 Ų | chempirical lib | |
| LogP | 12.674999999999983 | RDKit |
| 12.675 | RDKit | |
| 13.77 | chempirical lib | |
| Molar Refractivity | 234.4190999999989 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 849.6094992659998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 850.17 g/mol. Edit any field — others recompute live.
