2-[(1R,2S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
PubChem CID: 11171865
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| Compound Synonyms | SCHEMBL6727796 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,2S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C12H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYSGIJUGUGJIPS-OAUJVGBDSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.667 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.273 |
| Compound Name | 2-[(1R,2S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0105918 |
| Inchi | InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11?/m1/s1 |
| Smiles | CC/C=C\C[C@H]1[C@H](CCC1O)CC(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients