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Molecule
Yangonin
CAS: 500-62-9 · C15H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 500-62-9
- Molecular Formula
- C15H14O4
- Molecular Mass
- 258.27 g/mol
Identifiers
CAS Registry Number
500-62-9
SMILES
COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChI Key
XLHIYUYCSMZCCC-VMPITWQZSA-N
InChI
InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+
Names and Synonyms
- Yangonin Common Name
- 2H-Pyran-2-one, 4-methoxy-6-[(1E)-2-(4-methoxyphenyl)ethenyl]- Synonym
- 2H-Pyran-2-one, 4-methoxy-6-(p-methoxystyryl)- Synonym
- Yangonin Synonym
- 2H-Pyran-2-one, 4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-, (E)- Synonym
- 4-Methoxy-6-[(1E)-2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one Synonym
- 4-Methoxy-6-[β-(p-anisyl)vinyl]-α-pyrone Synonym
- 6-(p-Methoxystyryl)-4-methoxy-α-pyrone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.27299999999997 g/mol | RDKit | |
| 258.273 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.325 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Yangonin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C=CC2=CC=C(OC)C=C2)=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=XLHIYUYCSMZCCC-VMPITWQZSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | Yangonin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.67 Ų | RDKit |
| 44.76 Ų | chempirical lib | |
| LogP | 2.827400000000001 | RDKit |
| 2.8274 | RDKit | |
| Molar Refractivity | 73.45200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 258.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 258.27 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O4.
