methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,6-dihydroxy-4-methoxybenzoate
PubChem CID: 16085275
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,6-dihydroxy-4-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C19H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOEKSPJWFHNXBT-UKTHLTGXSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.242 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.827 |
| Compound Name | methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,6-dihydroxy-4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.953454399999999 |
| Inchi | InChI=1S/C19H26O5/c1-12(2)7-6-8-13(3)9-10-14-16(23-4)11-15(20)17(18(14)21)19(22)24-5/h7,9,11,20-21H,6,8,10H2,1-5H3/b13-9+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=C(C(=C1O)C(=O)OC)O)OC)/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