methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate
PubChem CID: 44566821
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| Compound Synonyms | CHEMBL462460 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| 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-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C18H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KIFOOYAEMUDTLW-ACCUITESSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.051 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.194 |
| Compound Name | methyl 4-[(1E)-2,6-dimethyl-4-oxohepta-1,5-dienoxy]-3-methoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8477312782608695 |
| Inchi | InChI=1S/C18H22O5/c1-12(2)8-15(19)9-13(3)11-23-16-7-6-14(18(20)22-5)10-17(16)21-4/h6-8,10-11H,9H2,1-5H3/b13-11+ |
| Smiles | CC(=CC(=O)C/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