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Molecule
Cardamomin
CAS: 19309-14-9 · C16H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19309-14-9
- Molecular Formula
- C16H14O4
- Molecular Mass
- 270.28 g/mol
Identifiers
CAS Registry Number
19309-14-9
SMILES
COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1
InChI Key
NYSZJNUIVUBQMM-BQYQJAHWSA-N
InChI
InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+
Names and Synonyms
- Cardamomin Common Name
- 2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)- Synonym
- Chalcone, 2′,4′-dihydroxy-6′-methoxy- Synonym
- 2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (E)- Synonym
- (2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one Synonym
- Cardamonin Synonym
- Alpinetin chalcone Synonym
- Cardamomin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.28 g/mol | CAS Common Chemistry |
| 270.284 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cardamomin | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=1C=CC=CC1)C=2C(O)=CC(O)=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=NYSZJNUIVUBQMM-BQYQJAHWSA-N | CAS Common Chemistry |
| Melting Point | 203-205 °C | CAS Common Chemistry |
| Name | Cardamonin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.75999999999999 Ų | RDKit |
| 66.76 Ų | RDKit | |
| LogP | 3.0025000000000013 | RDKit |
| 3.0025 | RDKit | |
| Molar Refractivity | 76.13010000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 270.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 270.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O4.
