Methyl 2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxy-3-(hydroxymethyl)benzoate
PubChem CID: 71438004
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxy-3-(hydroxymethyl)benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C19H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBSHZLVYRHEDJB-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.962 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.317 |
| Compound Name | Methyl 2-(3,7-dimethylocta-2,6-dienoxy)-4,6-dihydroxy-3-(hydroxymethyl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5004482 |
| Inchi | InChI=1S/C19H26O6/c1-12(2)6-5-7-13(3)8-9-25-18-14(11-20)15(21)10-16(22)17(18)19(23)24-4/h6,8,10,20-22H,5,7,9,11H2,1-4H3 |
| Smiles | CC(=CCCC(=CCOC1=C(C(=CC(=C1C(=O)OC)O)O)CO)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acca Sellowiana (Plant) Rel Props:Source_db:cmaup_ingredients