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Molecule
Artemisinic Acid
CAS: 80286-58-4 · C15H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80286-58-4
- Molecular Formula
- C15H22O2
- Molecular Mass
- 234.34 g/mol
Identifiers
CAS Registry Number
80286-58-4
SMILES
C=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChI Key
PLQMEXSCSAIXGB-SAXRGWBVSA-N
InChI
InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1
Names and Synonyms
- Artemisinic Acid Synonym
- 1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-α-methylene-, (1R,4R,4aS,8aR)- Synonym
- 1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-α-methylene-, [1R-(1α,4β,4aβ,8aβ)]- Synonym
- (1R,4R,4aS,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-α-methylene-1-naphthaleneacetic acid Synonym
- Artemisic acid Synonym
- Qing Hau acid Synonym
- Artemisininic acid Synonym
- Arteannuic acid Synonym
- Arteannuinic acid Synonym
- Artemisinic acid Synonym
- Qing Hao acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.33899999999997 g/mol | RDKit | |
| 234.339 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=C)C1CCC(C)C2CCC(=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PLQMEXSCSAIXGB-SAXRGWBVSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | Artemisinic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.645800000000003 | RDKit |
| 3.6458 | RDKit | |
| 4.01 | chempirical lib | |
| Molar Refractivity | 68.63480000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 234.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 234.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O2.
