3-(3,4-Dimethoxyphenyl)propanal
PubChem CID: 10921406
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| Compound Synonyms | 61871-67-8, 3-(3,4-dimethoxyphenyl)propanal, Benzenepropanal, 3,4-dimethoxy-, 3-(3,4-DIMETHOXY-PHENYL)-PROPIONALDEHYDE, 3,4-Dimethoxybenzenepropanal, 3-(3,4-Dimethoxyphenyl)propionaldehyde, XP3HSJ25WK, Benzenepropanal,3,4-dimethoxy-, MFCD09028596, UNII-XP3HSJ25WK, 3,4-Dimethoxyhydrozimtaldehyd, SCHEMBL910624, 3,4-dimethoxy-hydrocinnamaldehyde, DTXSID10448393, PAYWTSIBCDFXGE-UHFFFAOYSA-N, LCA87167, AKOS006290053, AT35119, DB-347480, EN300-378253, Z1198182687 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dimethoxyphenyl)propanal |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C11H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PAYWTSIBCDFXGE-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.818 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.347 |
| Compound Name | 3-(3,4-Dimethoxyphenyl)propanal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7495688571428567 |
| Inchi | InChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-8H,3-4H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)CCC=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients