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Molecule
Bisdemethoxycurcumin
CAS: 33171-05-0 · C19H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33171-05-0
- Molecular Formula
- C19H16O4
- Molecular Mass
- 308.33 g/mol
Identifiers
CAS Registry Number
33171-05-0
SMILES
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChI Key
PREBVFJICNPEKM-YDWXAUTNSA-N
InChI
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
Names and Synonyms
- Bisdemethoxycurcumin Common Name
- 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (1E,6E)- Synonym
- 1,6-Heptadiene-3,5-dione, 1,7-bis(p-hydroxyphenyl)-, (E,E)- Synonym
- (1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione Synonym
- Bisdemethoxycurcumin Synonym
- Curcumin III Synonym
- Didemethoxycurcumin Synonym
- Bisdesmethoxycurcumin Synonym
- (1E,6E)-Bis(demethoxy)curcumin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.33 g/mol | CAS Common Chemistry |
| 308.333 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)CC(=O)C=CC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=PREBVFJICNPEKM-YDWXAUTNSA-N | CAS Common Chemistry |
| Melting Point | 224 °C | CAS Common Chemistry |
| Name | Bisdemethoxycurcumin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.3527000000000022 | RDKit |
| 3.3527 | RDKit | |
| Molar Refractivity | 88.91260000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 308.104858992 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 = 308.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H16O4.
