Octacosanedioic acid
PubChem CID: 5320251
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| Compound Synonyms | Octacosanedioic acid, 5632-97-3, DTXSID60415777, SCHEMBL2474037, DTXCID30366626 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Dicarboxylic acids |
| Deep Smiles | OC=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octacosanedioic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHTKRYWWSTYDNH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.131 |
| Rotatable Bond Count | 27.0 |
| Logd | 3.466 |
| Synonyms | octacosanedioic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Octacosanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 454.7 |
| 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 | -8.349163200000003 |
| Inchi | InChI=1S/C28H54O4/c29-27(30)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(31)32/h1-26H2,(H,29,30)(H,31,32) |
| Smiles | C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients