methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-hydroxybenzoate
PubChem CID: 44566828
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| Compound Synonyms | CHEMBL466478 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROOHAYROUXFPDW-ZRDIBKRKSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -5.618 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.624 |
| Compound Name | methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-hydroxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6339385818181817 |
| Inchi | InChI=1S/C17H20O5/c1-11(2)7-14(18)8-12(3)10-22-16-6-5-13(9-15(16)19)17(20)21-4/h5-7,9-10,19H,8H2,1-4H3/b12-10+ |
| Smiles | CC(=CC(=O)C/C(=C/OC1=C(C=C(C=C1)C(=O)OC)O)/C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichocolea Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients