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Molecule
Piperidine, 1-[5-(1,3-Benzodioxol-5-Yl)-1-Oxo-2,4-Pentadienyl]-
CAS: 7780-20-3 · C17H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7780-20-3
- Molecular Formula
- C17H19NO3
- Molecular Mass
- 285.34 g/mol
Identifiers
CAS Registry Number
7780-20-3
SMILES
O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1
InChI Key
MXXWOMGUGJBKIW-UHFFFAOYSA-N
InChI
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2
Names and Synonyms
- Piperidine, 1-[5-(1,3-Benzodioxol-5-Yl)-1-Oxo-2,4-Pentadienyl]- Systematic Name
- 2,4-Pentadien-1-one, 5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)- Synonym
- Piperidine, 1-piperoyl- Synonym
- Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]- Synonym
- 5-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2,4-pentadien-1-one Synonym
- NSC 242267 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.34 g/mol | CAS Common Chemistry |
| 285.343 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC=CC1=CC=C2OCOC2=C1)N3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MXXWOMGUGJBKIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]- | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.77 Ų | RDKit |
| 38.54 Ų | chempirical lib | |
| LogP | 2.997200000000001 | RDKit |
| 2.9972 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 81.17000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 285.136493468 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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140
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40
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.
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MW = 285.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19NO3.
