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Molecule
1-(9H-Fluoren-9-Ylmethyl) 5,8,11,14,17,20-Hexaoxa-2-Azatricosanedioate
CAS: 882847-34-9 · C30H41NO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 882847-34-9
- Molecular Formula
- C30H41NO10
- Molecular Mass
- 575.66 g/mol
Identifiers
CAS Registry Number
882847-34-9
SMILES
O=C(O)CCOCCOCCOCCOCCOCCOCCN=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
HEGZERUHBVYZPH-UHFFFAOYSA-N
InChI
InChI=1S/C30H41NO10/c32-29(33)9-11-35-13-15-37-17-19-39-21-22-40-20-18-38-16-14-36-12-10-31-30(34)41-23-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-8,28H,9-23H2,(H,31,34)(H,32,33)
Names and Synonyms
- 1-(9H-Fluoren-9-Ylmethyl) 5,8,11,14,17,20-Hexaoxa-2-Azatricosanedioate Synonym
- 5,8,11,14,17,20-Hexaoxa-2-azatricosanedioic acid, 1-(9H-fluoren-9-ylmethyl) ester Synonym
- 1-(9H-Fluoren-9-ylmethyl) 5,8,11,14,17,20-hexaoxa-2-azatricosanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 575.66 g/mol | CAS Common Chemistry |
| 575.6550000000003 g/mol | RDKit | |
| 575.655 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCOCCOCCOCCOCCOCCOCCNC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C30H41NO10/c32-29(33)9-11-35-13-15-37-17-19-39-21-22-40-20-18-38-16-14-36-12-10-31-30(34)41-23-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-8,28H,9-23H2,(H,31,34)(H,32,33) | CAS Common Chemistry |
| InChI Key | InChIKey=HEGZERUHBVYZPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(9H-Fluoren-9-ylmethyl) 5,8,11,14,17,20-hexaoxa-2-azatricosanedioate | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 23 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 134.50000000000003 Ų | RDKit |
| 134.5 Ų | RDKit | |
| LogP | 3.3038000000000043 | RDKit |
| 3.3038 | RDKit | |
| Molar Refractivity | 151.77059999999975 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 575.273046512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 575.66 g/mol. Edit any field — others recompute live.
