(2E)-3-iodoprop-2-enoic acid
PubChem CID: 638126
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| Compound Synonyms | (E)-3-IODOACRYLIC ACID, 6372-02-7, (E)-3-Iodo-2-propenoic acid, 2-propenoic acid, 3-iodo-, (2E)-, 3-iodo-2E-acrylic acid, (E)-3-iodoprop-2-enoic acid, 3-iodo-2E-propenoic acid, (2E)-3-IODOPROP-2-ENOIC ACID, (Z)-(3)-Iodoacrylic acid, 3-Iodoacrylic acid, 71815-44-6, propenoic acid, 3-iodo-, 3-Iodoacrylicacid, b-iodoacrylic acid, trans-3-iodoacrylic acid, trans-3-iodopropenoic acid, (2E)-3-iodoacrylic acid, E-2-Propenoic acid, 3-iodo-, CHEBI:165394, IBFDLVHJHUMSAC-OWOJBTEDSA-N, LMFA01090137, MFCD09265244, AKOS006346188, AS-57774, NS00133633, EN300-196281, EN300-399373, W15430, Z2327124440, 874-280-5 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.9 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-iodoprop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C3H3IO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBFDLVHJHUMSAC-OWOJBTEDSA-N |
| Fcsp3 | 0.0 |
| Logs | -1.379 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.223 |
| Compound Name | (2E)-3-iodoprop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 197.918 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 197.918 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 197.96 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6376457999999998 |
| Inchi | InChI=1S/C3H3IO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+ |
| Smiles | C(=C/I)\C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ainsliaea Dissecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Platycarphella Carlinoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients