1-Octen-3-one, (E)-
PubChem CID: 5995948
Connections displayed (default: 10).
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| Compound Synonyms | NSC298202, 74975-54-5, 1-Octen-3-one, (E)-, DTXSID80421714, NSC-298202 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-methyl-1-phenyloct-1-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSBZDSXGWFRMCO-VAWYXSNFSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.198 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.087 |
| Compound Name | 1-Octen-3-one, (E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9040087999999997 |
| Inchi | InChI=1S/C15H20O/c1-3-4-8-13(2)15(16)12-11-14-9-6-5-7-10-14/h5-7,9-13H,3-4,8H2,1-2H3/b12-11+ |
| Smiles | CCCCC(C)C(=O)/C=C/C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients