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Molecule
Falcarindiol
CAS: 55297-87-5 · C17H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55297-87-5
- Molecular Formula
- C17H24O2
- Molecular Mass
- 260.38 g/mol
Identifiers
CAS Registry Number
55297-87-5
SMILES
C=C[C@H](O)C#CC#C[C@@H](O)/C=CCCCCCCC
InChI Key
QWCNQXNAFCBLLV-RCQSYPNMSA-N
InChI
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1
Names and Synonyms
- Falcarindiol Common Name
- 1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)- Synonym
- 1,9-Heptadecadiene-4,6-diyne-3,8-diol, [S-[R*,R*-(Z)]]- Synonym
- (3S,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diol Synonym
- Falcarindiol Synonym
- (+)-Falcarindiol Synonym
- (3S,8S)-Falcarindiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.38 g/mol | CAS Common Chemistry |
| 260.37699999999995 g/mol | RDKit | |
| 260.377 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Falcarindiol | CAS Common Chemistry |
| Canonical SMILES | OC(C#CC#CC(O)C=CCCCCCCC)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QWCNQXNAFCBLLV-RCQSYPNMSA-N | CAS Common Chemistry |
| Name | Falcarindiol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.817700000000001 | RDKit |
| 2.8177 | RDKit | |
| Molar Refractivity | 80.27860000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 260.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 260.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H24O2.
