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Ginkgoneolic Acid
CAS: 20261-38-5 | C20H32O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20261-38-5
Molecular Formula:
C20H32O3
Molecular Mass:
320.47 g/mol
Names and Synonyms:
Ginkgoneolic Acid
Benzoic acid, 2-hydroxy-6-tridecyl-
Salicylic acid, 6-tridecyl-
2-Hydroxy-6-tridecylbenzoic acid
6-n-Tridecylsalicylic acid
6-Tridecylsalicylic acid
Ginkgoneolic acid
Ginkgolic acid C13:0
Identifiers:
SMILES:
CCCCCCCCCCCCCc1cccc(O)c1C(=O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.47 g/mol | CAS Common Chemistry |
| 320.473 g/mol | RDKit | |
| 320.23514488399996 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 |
| Molar Refractivity | 95.23110000000007 | RDKit |
