methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate
PubChem CID: 5319788
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| Compound Synonyms | methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate, 90920-85-7, 2-Penten-4-ylnoic acid, 5-(2-thienyl)-, methyl ester, 2-Penten-4-ynoic acid, 5-(2-thienyl)-, methyl ester, (2E)- |
|---|---|
| Topological Polar Surface Area | 54.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C10H8O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNVGZHAZJJXTEG-XVNBXDOJSA-N |
| Fcsp3 | 0.1 |
| Logs | -3.64 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.688 |
| Compound Name | methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.025 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.025 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6397971846153845 |
| Inchi | InChI=1S/C10H8O2S/c1-12-10(11)7-3-2-5-9-6-4-8-13-9/h3-4,6-8H,1H3/b7-3+ |
| Smiles | COC(=O)/C=C/C#CC1=CC=CS1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients