3-(3,4-Dimethoxyphenyl)-2-propenal
PubChem CID: 107557
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| Compound Synonyms | 3-(3,4-Dimethoxyphenyl)-2-propenal, 3-(3,4-dimethoxyphenyl)prop-2-enal, KNUFNLWDGZQKKJ-UHFFFAOYSA-N, AKOS017514612 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dimethoxyphenyl)prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C11H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNUFNLWDGZQKKJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.257 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.712 |
| Compound Name | 3-(3,4-Dimethoxyphenyl)-2-propenal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5212696571428572 |
| Inchi | InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C=CC=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Afra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epipactis Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rumex Obtusifolius (Plant) Rel Props:Source_db:cmaup_ingredients