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Molecule
N-Octanoyl-5-Salicylic Acid
CAS: 78418-01-6 · C15H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78418-01-6
- Molecular Formula
- C15H20O4
- Molecular Mass
- 264.32 g/mol
Identifiers
CAS Registry Number
78418-01-6
SMILES
CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1
InChI Key
IXIGWKNBFPKCCD-UHFFFAOYSA-N
InChI
InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)
Names and Synonyms
- N-Octanoyl-5-Salicylic Acid Common Name
- Benzoic acid, 2-hydroxy-5-(1-oxooctyl)- Synonym
- 2-Hydroxy-5-(1-oxooctyl)benzoic acid Synonym
- 5-Octanoylsalicylic acid Synonym
- n-Octanoyl-5-salicylic acid Synonym
- Effaclark Synonym
- 5-n-Octanoylsalicylic acid Synonym
- 2-Hydroxy-5-octanoylbenzoic acid Synonym
- β-Lipohydroxy acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.32 g/mol | CAS Common Chemistry |
| 264.32099999999997 g/mol | RDKit | |
| 264.321 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1O)C(=O)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=IXIGWKNBFPKCCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | n-Octanoyl-5-salicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.633600000000002 | RDKit |
| 3.6336 | RDKit | |
| Molar Refractivity | 72.77260000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 264.13615912 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.
External Resources
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MW = 264.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O4.
