methyl 4-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-3-methoxybenzoate
PubChem CID: 44566827
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| Compound Synonyms | CHEMBL466568 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-3-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQDMQPPRNOLVAH-WYMLVPIESA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -5.431 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.202 |
| Compound Name | methyl 4-[(1E)-2,6-dimethylhepta-1,5-dienoxy]-3-methoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5006113818181825 |
| Inchi | InChI=1S/C18H24O4/c1-13(2)7-6-8-14(3)12-22-16-10-9-15(18(19)21-5)11-17(16)20-4/h7,9-12H,6,8H2,1-5H3/b14-12+ |
| Smiles | CC(=CCC/C(=C/OC1=C(C=C(C=C1)C(=O)OC)OC)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichocolea Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients