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Molecule
Α-[[3-(3,4-Dihydroxyphenyl)-1-Oxo-2-Propen-1-Yl]Oxy]-3,4-Dihydroxybenzenepropanoic Acid
CAS: 537-15-5 · C18H16O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 537-15-5
- Molecular Formula
- C18H16O8
- Molecular Mass
- 360.32 g/mol
Identifiers
CAS Registry Number
537-15-5
SMILES
O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O
InChI Key
DOUMFZQKYFQNTF-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
Names and Synonyms
- Α-[[3-(3,4-Dihydroxyphenyl)-1-Oxo-2-Propen-1-Yl]Oxy]-3,4-Dihydroxybenzenepropanoic Acid Synonym
- Benzenepropanoic acid, α-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy- Synonym
- Cinnamic acid, 3,4-dihydroxy-, 2-ester with 3-(3,4-dihydroxyphenyl)lactic acid Synonym
- Benzenepropanoic acid, α-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy- Synonym
- Lactic acid, 3-(3,4-dihydroxyphenyl)-, 3,4-dihydroxycinnamate Synonym
- α-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.32 g/mol | CAS Common Chemistry |
| 360.3180000000001 g/mol | RDKit | |
| 360.318 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=DOUMFZQKYFQNTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 144.52 Ų | RDKit |
| LogP | 1.7612999999999996 | RDKit |
| 1.7613 | RDKit | |
| Molar Refractivity | 89.79700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 360.0845174719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 360.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16O8.
