9-Eicosene, (E)-
PubChem CID: 5365037
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| Compound Synonyms | 9-Eicosene, (E)-, (E)-icos-9-ene, 42448-90-8, icos-9-ene, starbld0003964, (9E)-9-Icosene #, QSPL 134 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCC/C=C/CCCCCCCC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Unsaturated aliphatic hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-icos-9-ene |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 10.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H40 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVLKUUBSZXVVDZ-HTXNQAPBSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9 |
| Logs | -7.121 |
| Rotatable Bond Count | 16.0 |
| Logd | 5.21 |
| Synonyms | (e)-9-eicosene, 9-eicosene |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C |
| Compound Name | 9-Eicosene, (E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.313 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 280.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.898947999999999 |
| Inchi | InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3/b19-17+ |
| Smiles | CCCCCCCCCC/C=C/CCCCCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698098 - 2. Outgoing r'ship
FOUND_INto/from Rosa Gallica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643794 - 3. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all