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Molecule
8-(9-Fluorenylmethoxycarbonylamino)-3,6-Dioxaoctanoic Acid
CAS: 166108-71-0 · C21H23NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 166108-71-0
- Molecular Formula
- C21H23NO6
- Molecular Mass
- 385.42 g/mol
Identifiers
CAS Registry Number
166108-71-0
SMILES
O=C(O)COCCOCCN=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
XQPYRJIMPDBGRW-UHFFFAOYSA-N
InChI
InChI=1S/C21H23NO6/c23-20(24)14-27-12-11-26-10-9-22-21(25)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,22,25)(H,23,24)
Names and Synonyms
- 8-(9-Fluorenylmethoxycarbonylamino)-3,6-Dioxaoctanoic Acid Systematic Name
- 3,6,11-Trioxa-9-azadodecanoic acid, 12-(9H-fluoren-9-yl)-10-oxo- Synonym
- 2,7,10-Trioxa-4-azadodecan-12-oic acid, 1-(9H-fluoren-9-yl)-3-oxo- Synonym
- 12-(9H-Fluoren-9-yl)-10-oxo-3,6,11-trioxa-9-azadodecanoic acid Synonym
- 8-(9-Fluorenylmethoxycarbonylamino)-3,6-dioxaoctanoic acid Synonym
- 9-Fluorenylmethoxycarbonyl-8-amino-3,6-dioxaoctanoic acid Synonym
- 8-(Fmoc-amino)-3,6-dioxaoctanoic acid Synonym
- [2-[2-(9H-Fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetic acid Synonym
- Fmoc-NH-PEG2-CH2COOH Synonym
- 1-(9H-Fluoren-9-yl)-3-oxo-2,7,10-trioxa-4-azadodecan-12-oic acid Synonym
- Fmoc-aeea Synonym
- 2-[2-[2-(9H-Fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetic acid Synonym
- 2-[2-[2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)ethoxy]ethoxy]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.42 g/mol | CAS Common Chemistry |
| 385.41600000000005 g/mol | RDKit | |
| 385.416 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COCCOCCNC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO6/c23-20(24)14-27-12-11-26-10-9-22-21(25)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,22,25)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=XQPYRJIMPDBGRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-(9-Fluorenylmethoxycarbonylamino)-3,6-dioxaoctanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.58000000000001 Ų | RDKit |
| 97.58 Ų | RDKit | |
| LogP | 2.8473000000000006 | RDKit |
| 2.8473 | RDKit | |
| 2.86 | chempirical lib | |
| Molar Refractivity | 103.87760000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 385.15253745600006 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 = 385.42 g/mol. Edit any field — others recompute live.
