methyl 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID: 139837725
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEBPFQGGGXTMLS-YLKSICRDSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.715 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.624 |
| Compound Name | methyl 3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.9581962 |
| Inchi | InChI=1S/C21H28O4/c1-16(2)7-6-8-17(3)13-14-25-19-11-9-18(15-20(19)23-4)10-12-21(22)24-5/h7,9-13,15H,6,8,14H2,1-5H3/b12-10?,17-13+ |
| Smiles | CC(=CCC/C(=C/COC1=C(C=C(C=C1)C=CC(=O)OC)OC)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Limonium Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients