(Z)-3-methyl-4-[(2R,3S)-3-[(1E)-3-methylbuta-1,3-dienyl]-4-methylidene-5-oxooxolan-2-yl]but-2-enal
PubChem CID: 163098919
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (Z)-3-methyl-4-[(2R,3S)-3-[(1E)-3-methylbuta-1,3-dienyl]-4-methylidene-5-oxooxolan-2-yl]but-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLYBDSYQEKATOJ-FPHBVAISSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.898 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.056 |
| Compound Name | (Z)-3-methyl-4-[(2R,3S)-3-[(1E)-3-methylbuta-1,3-dienyl]-4-methylidene-5-oxooxolan-2-yl]but-2-enal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2609971999999994 |
| Inchi | InChI=1S/C15H18O3/c1-10(2)5-6-13-12(4)15(17)18-14(13)9-11(3)7-8-16/h5-8,13-14H,1,4,9H2,2-3H3/b6-5+,11-7-/t13-,14+/m0/s1 |
| Smiles | CC(=C)/C=C/[C@@H]1[C@H](OC(=O)C1=C)C/C(=C\C=O)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients