(2e,5e,12z,15z)-1-Hydroxyheneicosa-2,5,12,15-tetraen-4-one
PubChem CID: 9944873
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| Compound Synonyms | SCHEMBL5872322, (2e,5e,12z,15z)-1-hydroxyheneicosa-2,5,12,15-tetraen-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 | 375.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,5E,12Z,15Z)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C21H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQWDVOVXGKHITR-UVEQGPGFSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.778 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.39 |
| Compound Name | (2e,5e,12z,15z)-1-Hydroxyheneicosa-2,5,12,15-tetraen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 318.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.730706199999999 |
| Inchi | InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3/b7-6-,10-9-,18-16+,19-17+ |
| Smiles | CCCCC/C=C\C/C=C\CCCCC/C=C/C(=O)/C=C/CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients