Back to Search
Molecule
(2E)-4-(3,4-Dimethoxyphenyl)-4-Oxo-2-Butenoic Acid
CAS: 80937-23-1 · C12H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80937-23-1
- Molecular Formula
- C12H12O5
- Molecular Mass
- 236.22 g/mol
Identifiers
CAS Registry Number
80937-23-1
SMILES
COc1ccc(C(=O)/C=C/C(=O)O)cc1OC
InChI Key
QUWWWXPLUJFEHM-GQCTYLIASA-N
InChI
InChI=1S/C12H12O5/c1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15/h3-7H,1-2H3,(H,14,15)/b6-4+
Names and Synonyms
- (2E)-4-(3,4-Dimethoxyphenyl)-4-Oxo-2-Butenoic Acid Synonym
- 2-Butenoic acid, 4-(3,4-dimethoxyphenyl)-4-oxo-, (2E)- Synonym
- 2-Butenoic acid, 4-(3,4-dimethoxyphenyl)-4-oxo-, (E)- Synonym
- (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid Synonym
- trans-β-(m,p-Dimethoxybenzoyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.22 g/mol | CAS Common Chemistry |
| 236.22299999999998 g/mol | RDKit | |
| 236.223 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)C1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O5/c1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15/h3-7H,1-2H3,(H,14,15)/b6-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=QUWWWXPLUJFEHM-GQCTYLIASA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| 72.83 Ų | RDKit | |
| LogP | 1.5272999999999999 | RDKit |
| 1.5273 | RDKit | |
| Molar Refractivity | 60.65230000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 236.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 236.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O5.
