2-[(1R,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetaldehyde
PubChem CID: 163098012
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1R,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTBYPIBZNSMFBV-HFQKVHLASA-N |
| Fcsp3 | 0.75 |
| Logs | -2.554 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.111 |
| Compound Name | 2-[(1R,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.867298 |
| Inchi | InChI=1S/C12H20O2/c1-2-3-4-5-11-10(8-9-13)6-7-12(11)14/h3-4,9-12,14H,2,5-8H2,1H3/b4-3-/t10-,11+,12+/m1/s1 |
| Smiles | CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Source_db:cmaup_ingredients