3,5-Heptadien-2-one
PubChem CID: 643537
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,4-Heptadien-6-one, 3916-64-1, Crotylideneacetone, 3,5-HEPTADIEN-2-ONE, (3E,5E)-hepta-3,5-dien-2-one, Crotonylideneacetone, 3,5-Heptadienone, 18402-90-9, AI3-28327, 3,5-Heptadien-2-one, (3E,5E)- (9CI), MFCD00059238, SCHEMBL3132513, trans,trans-3,5-Heptadien-2-one, AKOS006230407, (3E,5E)-3,5-Heptadien-2-one #, FS-5562, 2,4-Heptadien-6-one (stabilized with HQ) |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,5E)-hepta-3,5-dien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C7H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWGLACWOVFCDQS-VNKDHWASSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.155 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.758 |
| Compound Name | 3,5-Heptadien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 110.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 110.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.2792671999999996 |
| Inchi | InChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-6H,1-2H3/b4-3+,6-5+ |
| Smiles | C/C=C/C=C/C(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients