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Molecule
1-Methyl Bicyclo[2.2.2]Octane-1,4-Dicarboxylate
CAS: 18720-35-9 · C11H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18720-35-9
- Molecular Formula
- C11H16O4
- Molecular Mass
- 212.24 g/mol
Identifiers
CAS Registry Number
18720-35-9
SMILES
COC(=O)C12CCC(C(=O)O)(CC1)CC2
InChI Key
KBZVAQVEHVGIEI-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O4/c1-15-9(14)11-5-2-10(3-6-11,4-7-11)8(12)13/h2-7H2,1H3,(H,12,13)
Names and Synonyms
- 1-Methyl Bicyclo[2.2.2]Octane-1,4-Dicarboxylate Systematic Name
- Bicyclo[2.2.2]octane-1,4-dicarboxylic acid, 1-methyl ester Synonym
- Bicyclo[2.2.2]octane-1,4-dicarboxylic acid, monomethyl ester Synonym
- 1-Methyl bicyclo[2.2.2]octane-1,4-dicarboxylate Synonym
- 4-(Methoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid Synonym
- 4-(Methoxycarbonyl)bicyclo[2.2.2]octan-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.24 g/mol | CAS Common Chemistry |
| 212.24499999999995 g/mol | RDKit | |
| 212.245 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C(=O)OC)(CC1)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O4/c1-15-9(14)11-5-2-10(3-6-11,4-7-11)8(12)13/h2-7H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KBZVAQVEHVGIEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-176 °C | CAS Common Chemistry |
| Name | 1-Methyl bicyclo[2.2.2]octane-1,4-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 1.5845999999999998 | RDKit |
| 1.5846 | RDKit | |
| Molar Refractivity | 52.21980000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 212.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 212.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O4.
