methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxybenzoate
PubChem CID: 16085270
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C18H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MORXCNQKERWHMH-XYOKQWHBSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.398 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.45 |
| Compound Name | methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.73263047826087 |
| Inchi | InChI=1S/C18H24O5/c1-11(2)6-5-7-12(3)8-9-13-14(19)10-15(20)16(17(13)21)18(22)23-4/h6,8,10,19-21H,5,7,9H2,1-4H3/b12-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C(C=C1O)O)C(=O)OC)O)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients