methyl 2-[(1S,2S)-2-methyl-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
PubChem CID: 101665618
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(1S,2S)-2-methyl-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C14H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTKPGLYYTBWCFA-NCETYUCASA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.452 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.06 |
| Compound Name | methyl 2-[(1S,2S)-2-methyl-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 238.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3580273999999997 |
| Inchi | InChI=1S/C14H22O3/c1-4-5-6-9-14(2)11(7-8-12(14)15)10-13(16)17-3/h5-6,11H,4,7-10H2,1-3H3/b6-5-/t11-,14-/m0/s1 |
| Smiles | CC/C=C\C[C@]1([C@@H](CCC1=O)CC(=O)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients