(2e,12z,15z)-1-Hydroxyheneicosa-2,12,15-trien-4-one
PubChem CID: 9948997
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| Compound Synonyms | SCHEMBL5872449, (2e,12z,15z)-1-hydroxyheneicosa-2,12,15-trien-4-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,12Z,15Z)-1-hydroxyhenicosa-2,12,15-trien-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C21H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYSAQRFMZWHDTN-BJFGNJKDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.693 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.73 |
| Compound Name | (2e,12z,15z)-1-Hydroxyheneicosa-2,12,15-trien-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.746505399999999 |
| Inchi | InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,17,19,22H,2-5,8,11-16,18,20H2,1H3/b7-6-,10-9-,19-17+ |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)/C=C/CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients