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Molecule
Bicyclo[2.2.1]Hept-5-Ene-2,3-Dicarboxylic Acid, 2,3-Dimethyl Ester
CAS: 5826-73-3 · C11H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5826-73-3
- Molecular Formula
- C11H14O4
- Molecular Mass
- 210.23 g/mol
Identifiers
CAS Registry Number
5826-73-3
SMILES
COC(=O)C1C2C=CC(C2)C1C(=O)OC
InChI Key
VGQLNJWOULYVFV-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3
Names and Synonyms
- Bicyclo[2.2.1]Hept-5-Ene-2,3-Dicarboxylic Acid, 2,3-Dimethyl Ester Systematic Name
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 2,3-dimethyl ester Synonym
- 5-Norbornene-2,3-dicarboxylic acid, dimethyl ester Synonym
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, dimethyl ester Synonym
- Dimethyl 5-norbornene-2,3-dicarboxylate Synonym
- NSC 7326 Synonym
- Dimethyl norbornene-2,3-dicarboxylate Synonym
- 2,3-Dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.23 g/mol | CAS Common Chemistry |
| 210.22899999999996 g/mol | RDKit | |
| 210.229 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1C2C=CC(C2)C1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGQLNJWOULYVFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5-38.0 °C | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 2,3-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.7706999999999999 | RDKit |
| 0.7707 | RDKit | |
| Molar Refractivity | 51.749000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 210.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
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MW = 210.23 g/mol. Edit any field — others recompute live.
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