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Molecule
2-(1-Methylethyl)-5-[(1E)-2-Phenylethenyl]-1,3-Benzenediol
CAS: 79338-84-4 · C17H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79338-84-4
- Molecular Formula
- C17H18O2
- Molecular Mass
- 254.33 g/mol
Identifiers
CAS Registry Number
79338-84-4
SMILES
CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O
InChI Key
ZISJNXNHJRQYJO-CMDGGOBGSA-N
InChI
InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+
Names and Synonyms
- 2-(1-Methylethyl)-5-[(1E)-2-Phenylethenyl]-1,3-Benzenediol Systematic Name
- 1,3-Benzenediol, 2-(1-methylethyl)-5-[(1E)-2-phenylethenyl]- Synonym
- 1,3-Benzenediol, 2-(1-methylethyl)-5-(2-phenylethenyl)-, (E)- Synonym
- 2-(1-Methylethyl)-5-[(1E)-2-phenylethenyl]-1,3-benzenediol Synonym
- 3,5-Dihydroxy-4-isopropyl-trans-stilbene Synonym
- WBI 1001 Synonym
- Tapinarof Synonym
- (E)-2-Isopropyl-5-styrylbenzene-1,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.33 g/mol | CAS Common Chemistry |
| 254.329 g/mol | RDKit | |
| Canonical SMILES | OC1=CC(C=CC=2C=CC=CC2)=CC(O)=C1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZISJNXNHJRQYJO-CMDGGOBGSA-N | CAS Common Chemistry |
| Name | 2-(1-Methylethyl)-5-[(1E)-2-phenylethenyl]-1,3-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.391600000000004 | RDKit |
| 4.3916 | RDKit | |
| Molar Refractivity | 79.23060000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 254.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 254.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H18O2.
