(E)-3-(2-methoxybutyl)hentriacont-29-en-2-one
PubChem CID: 5319397
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | C/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)C))CCOC))CC |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 15.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H70O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBUYJOMOPXYOKL-FNORWQNLSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -7.638 |
| Rotatable Bond Count | 31.0 |
| Logd | 5.65 |
| Synonyms | 3-methoxy-5-acetyl-31-tritriacontene |
| Esol Class | Insoluble |
| Functional Groups | C/C=C/C, CC(C)=O, COC |
| Compound Name | (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.538 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.538 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 534.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -10.711914800000002 |
| Inchi | InChI=1S/C36H70O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35(34(3)37)33-36(6-2)38-4/h5,7,35-36H,6,8-33H2,1-4H3/b7-5+ |
| Smiles | CCC(CC(CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C)C(=O)C)OC |
| 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 Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Source_db:npass_chem_all