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Molecule
(3E)-4-(1,3-Benzodioxol-4-Yl)-3-Butenoic Acid
CAS: 184360-97-2 · C11H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 184360-97-2
- Molecular Formula
- C11H10O4
- Molecular Mass
- 206.20 g/mol
Identifiers
CAS Registry Number
184360-97-2
SMILES
O=C(O)C/C=C/c1cccc2c1OCO2
InChI Key
ARZFDEQRBWNHES-DUXPYHPUSA-N
InChI
InChI=1S/C11H10O4/c12-10(13)6-2-4-8-3-1-5-9-11(8)15-7-14-9/h1-5H,6-7H2,(H,12,13)/b4-2+
Names and Synonyms
- (3E)-4-(1,3-Benzodioxol-4-Yl)-3-Butenoic Acid Systematic Name
- 3-Butenoic acid, 4-(1,3-benzodioxol-4-yl)-, (3E)- Synonym
- 3-Butenoic acid, 4-(1,3-benzodioxol-4-yl)-, (E)- Synonym
- (3E)-4-(1,3-Benzodioxol-4-yl)-3-butenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.20 g/mol | CAS Common Chemistry |
| 206.19699999999995 g/mol | RDKit | |
| 206.197 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=CC=1C=CC=C2OCOC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O4/c12-10(13)6-2-4-8-3-1-5-9-11(8)15-7-14-9/h1-5H,6-7H2,(H,12,13)/b4-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=ARZFDEQRBWNHES-DUXPYHPUSA-N | CAS Common Chemistry |
| Name | (3E)-4-(1,3-Benzodioxol-4-yl)-3-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.9032 | RDKit |
| Molar Refractivity | 53.85180000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 206.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| 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 = 206.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O4.
