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Molecule
Dimethylcurcumin
CAS: 52328-98-0 · C23H24O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52328-98-0
- Molecular Formula
- C23H24O6
- Molecular Mass
- 396.44 g/mol
Identifiers
CAS Registry Number
52328-98-0
SMILES
COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChI Key
ZMGUKFHHNQMKJI-CIOHCNBKSA-N
InChI
InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-
Names and Synonyms
- Dimethylcurcumin Common Name
- 1,4,6-Heptatrien-3-one, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-, (1E,4Z,6E)- Synonym
- 1,4,6-Heptatrien-3-one, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-, (Z,E,E)- Synonym
- (1E,4Z,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatrien-3-one Synonym
- Dimethylcurcumin Synonym
- ASCJ 9 Synonym
- GO-Y 025 Synonym
- ASC-J 9 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.44 g/mol | CAS Common Chemistry |
| 396.4390000000002 g/mol | RDKit | |
| 396.439 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC)C(OC)=C1)C=C(O)C=CC2=CC=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15- | CAS Common Chemistry |
| InChI Key | InChIKey=ZMGUKFHHNQMKJI-CIOHCNBKSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Dimethylcurcumin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.22000000000001 Ų | RDKit |
| 74.22 Ų | RDKit | |
| LogP | 4.458600000000003 | RDKit |
| 4.4586 | RDKit | |
| Molar Refractivity | 112.87880000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1739 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 396.15728848799995 g/mol | RDKit |
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 |
|---|
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.
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MW = 396.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H24O6.
