n-Hexacosanyl isovalerate
PubChem CID: 5318034
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| Compound Synonyms | n-Hexacosanyl isovalerate |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCC)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexacosyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H62O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFXZZHIZDYBJQM-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.967741935483871 |
| Logs | -7.884 |
| Rotatable Bond Count | 28.0 |
| Logd | 5.173 |
| Synonyms | n-hexacosanyl isovalerate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | n-Hexacosanyl isovalerate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.475 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 466.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -9.977277 |
| Inchi | InChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-31(32)29-30(2)3/h30H,4-29H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all