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Molecule
5,6-Dimethylxanthenone-4-Acetic Acid
CAS: 117570-53-3 · C17H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117570-53-3
- Molecular Formula
- C17H14O4
- Molecular Mass
- 282.30 g/mol
Identifiers
CAS Registry Number
117570-53-3
SMILES
Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChI Key
XGOYIMQSIKSOBS-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
Names and Synonyms
- 5,6-Dimethylxanthenone-4-Acetic Acid Systematic Name
- 9H-Xanthene-4-acetic acid, 5,6-dimethyl-9-oxo- Synonym
- 5,6-Dimethyl-9-oxo-9H-xanthene-4-acetic acid Synonym
- 5,6-Dimethylxanthenone-4-acetic acid Synonym
- NSC 640488 Synonym
- DMXAA Synonym
- AS 1404 Synonym
- 5,6-Dimethyl-9-oxo-9H-xanthen-4-ylacetic acid Synonym
- Vadimezan Synonym
- ASA 404 Synonym
- 2-(5,6-Dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid Synonym
- D5817 Synonym
- 2-(5,6-Dimethyl-9-oxoxanthen-4-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.30 g/mol | CAS Common Chemistry |
| 282.295 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=C2C(=O)C3=CC=C(C(=C3OC21)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=XGOYIMQSIKSOBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 259-261 °C | CAS Common Chemistry |
| Name | 5,6-Dimethylxanthenone-4-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.51 Ų | RDKit |
| 63.6 Ų | chempirical lib | |
| LogP | 3.1901400000000013 | RDKit |
| 3.1901 | RDKit | |
| Molar Refractivity | 80.80380000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 282.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 282.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O4.
