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Molecule
Isoimperatorin
CAS: 482-45-1 · C16H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 482-45-1
- Molecular Formula
- C16H14O4
- Molecular Mass
- 270.28 g/mol
Identifiers
CAS Registry Number
482-45-1
SMILES
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
InChI Key
IGWDEVSBEKYORK-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
Names and Synonyms
- Isoimperatorin Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-buten-1-yl)oxy]- Synonym
- Isoimperatorin Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]- Synonym
- 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.28 g/mol | CAS Common Chemistry |
| 270.284 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C3OC=CC3=C(OCC=C(C)C)C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGWDEVSBEKYORK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | Isoimperatorin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.580000000000005 Ų | RDKit |
| 52.58 Ų | RDKit | |
| LogP | 3.8842000000000025 | RDKit |
| 3.8842 | RDKit | |
| Molar Refractivity | 77.18200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| Exact Mass | 270.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 270.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O4.
