2-[(4-Methoxyphenyl)methylidene]butanoate
PubChem CID: 53445188
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(4-methoxyphenyl)methylidene]butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C12H13O3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUPCCVYANAHYEX-UHFFFAOYSA-M |
| Fcsp3 | 0.25 |
| Logs | -3.044 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.792 |
| Compound Name | 2-[(4-Methoxyphenyl)methylidene]butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 205.086 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 205.086 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 205.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7904445999999994 |
| Inchi | InChI=1S/C12H14O3/c1-3-10(12(13)14)8-9-4-6-11(15-2)7-5-9/h4-8H,3H2,1-2H3,(H,13,14)/p-1 |
| Smiles | CCC(=CC1=CC=C(C=C1)OC)C(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients