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Molecule
4-Oxo-1,2-Cyclopentanedicarboxylic Acid
CAS: 1703-61-3 · C7H8O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1703-61-3
- Molecular Formula
- C7H8O5
- Molecular Mass
- 172.14 g/mol
Identifiers
CAS Registry Number
1703-61-3
SMILES
O=C1CC(C(=O)O)C(C(=O)O)C1
InChI Key
CJSMOECOKYPHSC-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)
Names and Synonyms
- 4-Oxo-1,2-Cyclopentanedicarboxylic Acid Systematic Name
- 1,2-Cyclopentanedicarboxylic acid, 4-oxo- Synonym
- 4-Oxo-1,2-cyclopentanedicarboxylic acid Synonym
- Cyclopentanone-3,4-dicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.14 g/mol | CAS Common Chemistry |
| 172.13599999999997 g/mol | RDKit | |
| 172.136 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC(=O)CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CJSMOECOKYPHSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189 °C | CAS Common Chemistry |
| Name | 4-Oxo-1,2-cyclopentanedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | -0.24910000000000038 | RDKit |
| -0.2491 | RDKit | |
| Molar Refractivity | 36.492599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 172.037173356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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 = 172.14 g/mol. Edit any field — others recompute live.
