(6R,7E,9E)-2,6,10-trimethyldodeca-7,9,11-trien-4-one
PubChem CID: 162942814
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R,7E,9E)-2,6,10-trimethyldodeca-7,9,11-trien-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWGDIGKABLURJO-YUSNIJHYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.899 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.886 |
| Compound Name | (6R,7E,9E)-2,6,10-trimethyldodeca-7,9,11-trien-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.572907199999999 |
| Inchi | InChI=1S/C15H24O/c1-6-13(4)8-7-9-14(5)11-15(16)10-12(2)3/h6-9,12,14H,1,10-11H2,2-5H3/b9-7+,13-8+/t14-/m0/s1 |
| Smiles | C[C@H](CC(=O)CC(C)C)/C=C/C=C(\C)/C=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Sevangensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients