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Molecule
Ginkgoneolic Acid
CAS: 20261-38-5 · C20H32O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20261-38-5
- Molecular Formula
- C20H32O3
- Molecular Mass
- 320.47 g/mol
Identifiers
CAS Registry Number
20261-38-5
SMILES
CCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChI Key
VEPUCZUJLKAVNM-UHFFFAOYSA-N
InChI
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)
Names and Synonyms
- Ginkgoneolic Acid Synonym
- Benzoic acid, 2-hydroxy-6-tridecyl- Synonym
- Salicylic acid, 6-tridecyl- Synonym
- 2-Hydroxy-6-tridecylbenzoic acid Synonym
- 6-n-Tridecylsalicylic acid Synonym
- 6-Tridecylsalicylic acid Synonym
- Ginkgoneolic acid Synonym
- Ginkgolic acid C13:0 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.47 g/mol | CAS Common Chemistry |
| 320.473 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(O)=CC=CC1CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=VEPUCZUJLKAVNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ginkgoneolic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 5.943900000000006 | RDKit |
| 5.9439 | RDKit | |
| 5.56 | chempirical lib | |
| Molar Refractivity | 95.23110000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 320.23514488399996 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 = 320.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H32O3.
