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Molecule
3-(2-Dodecen-1-Yl)Dihydro-2,5-Furandione
CAS: 19780-11-1 · C16H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19780-11-1
- Molecular Formula
- C16H26O3
- Molecular Mass
- 266.38 g/mol
Identifiers
CAS Registry Number
19780-11-1
SMILES
CCCCCCCCCC=CCC1CC(=O)OC1=O
InChI Key
UYCICMIUKYEYEU-UHFFFAOYSA-N
InChI
InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h10-11,14H,2-9,12-13H2,1H3
Names and Synonyms
- 3-(2-Dodecen-1-Yl)Dihydro-2,5-Furandione Systematic Name
- 2,5-Furandione, 3-(2-dodecen-1-yl)dihydro- Synonym
- Succinic anhydride, (2-dodecenyl)- Synonym
- 2,5-Furandione, 3-(2-dodecenyl)dihydro- Synonym
- 3-(2-Dodecen-1-yl)dihydro-2,5-furandione Synonym
- (2-Dodecen-1-yl)succinic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.38 g/mol | CAS Common Chemistry |
| 266.381 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(CC=CCCCCCCCCC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h10-11,14H,2-9,12-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UYCICMIUKYEYEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2-Dodecen-1-yl)dihydro-2,5-furandione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 4.163100000000004 | RDKit |
| 4.1631 | RDKit | |
| 4.41 | chempirical lib | |
| Molar Refractivity | 75.57300000000005 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 266.188194692 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 |
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200 ppm
180
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20
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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.
External Resources
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MW = 266.38 g/mol. Edit any field — others recompute live.
