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Molecule
Pinostilbene
CAS: 42438-89-1 · C15H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42438-89-1
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
42438-89-1
SMILES
COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChI Key
KUWZXOMQXYWKBS-NSCUHMNNSA-N
InChI
InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
Names and Synonyms
- Pinostilbene Synonym
- Phenol, 3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy- Synonym
- Phenol, 3-[2-(4-hydroxyphenyl)ethenyl]-5-methoxy-, (E)- Synonym
- 3-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-5-methoxyphenol Synonym
- trans-Pinostilbene Synonym
- Pinostilbene Synonym
- Pinostilbene, trans- Synonym
- 3,4′-Dihydroxy-5-methoxy-trans-stilbene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pinostilbene | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=KUWZXOMQXYWKBS-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | Pinostilbene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 3.2768000000000015 | RDKit |
| 3.2768 | RDKit | |
| Molar Refractivity | 71.69360000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 242.094294308 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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200 ppm
180
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140
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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 = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
