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Ginkgolic Acid Ii
CAS: 111047-30-4 | C24H38O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111047-30-4
Molecular Formula:
C24H38O3
Molecular Mass:
374.57 g/mol
Names and Synonyms:
Ginkgolic Acid Ii
Benzoic acid, 2-(10Z)-10-heptadecen-1-yl-6-hydroxy-
Benzoic acid, 2-(10-heptadecenyl)-6-hydroxy-, (Z)-
Benzoic acid, 2-(10Z)-10-heptadecenyl-6-hydroxy-
2-(10Z)-10-Heptadecen-1-yl-6-hydroxybenzoic acid
6-[10-(Z)-Heptadecenyl]salicylic acid
6-[10(Z)-heptadecenyl]salicylic acid
Ginkgolic acid II
Ginkgolic acid 17:1
2-Hydroxy-6-(10-heptadecenyl) salicylic acid
Identifiers:
SMILES:
CCCCCC/C=CCCCCCCCCCc1cccc(O)c1C(=O)O
InChI:
InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-
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 | 374.57 g/mol | CAS Common Chemistry |
| 374.565 g/mol | RDKit | |
| 374.2820950759999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(O)=CC=CC1CCCCCCCCCC=CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7- | CAS Common Chemistry |
| InChI Key | InChIKey=MBYNDKVOZOAOIS-FPLPWBNLSA-N | CAS Common Chemistry |
| Name | Ginkgolic acid II | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 7.280300000000008 | RDKit |
| Molar Refractivity | 113.60510000000009 | RDKit |
