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Molecule
Loxoprofen
CAS: 68767-14-6 · C15H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68767-14-6
- Molecular Formula
- C15H18O3
- Molecular Mass
- 246.31 g/mol
Identifiers
CAS Registry Number
68767-14-6
SMILES
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChI Key
YMBXTVYHTMGZDW-UHFFFAOYSA-N
InChI
InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
Names and Synonyms
- Loxoprofen Common Name
- Benzeneacetic acid, α-methyl-4-[(2-oxocyclopentyl)methyl]- Synonym
- α-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic acid Synonym
- Loxoprofen Synonym
- 2-[4-[(2-Oxocyclopentan-1-yl)methyl]phenyl]propionic acid Synonym
- 2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionic acid Synonym
- 2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.31 g/mol | CAS Common Chemistry |
| 246.30599999999993 g/mol | RDKit | |
| 246.306 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)CC2C(=O)CCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=YMBXTVYHTMGZDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108.5-111 °C | CAS Common Chemistry |
| Name | Loxoprofen | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.7864000000000013 | RDKit |
| 2.7864 | RDKit | |
| 3.06 | chempirical lib | |
| Molar Refractivity | 68.54480000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 246.125594436 g/mol | RDKit |
| Boiling Point | 190-195 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 246.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H18O3.
