2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)-, (S)-
PubChem CID: 12225760
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| Compound Synonyms | 22373-75-7, 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)-, (S)-, (4S)-4-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one, (S)-Allethrolone, Allethrolons, SCHEMBL4964331, (4S)-HYDROXY-3-METHYL-2-(2-PROPENYL)-2-CYCLOPENTENE-1-ONE, AKOS006326705, (4S)-hydroxy-3-methyl-2-(2-propenyl)-2-cyclopenten-1-one, (S)-4-hydroxy-3-methyl-2-(2-propenyl)-2-cyclopenten-1-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C9H12O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZYVOZABVXLALY-QMMMGPOBSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.424 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.318 |
| Compound Name | 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)-, (S)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9161965999999998 |
| Inchi | InChI=1S/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3/t8-/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@@H]1O)CC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients