Cyclopentaneundecanoic acid
PubChem CID: 534549
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| Compound Synonyms | Cyclopentaneundecanoic acid, 6053-49-2, DTXSID201016002, SCHEMBL3317369, 11-Cyclopentylundecanoic acid #, DTXCID401474161 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Carbocyclic fatty acids |
| Deep Smiles | OC=O)CCCCCCCCCCCCCCC5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-cyclopentylundecanoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H30O2 |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYPUDXUXLBGPAZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9375 |
| Logs | -5.001 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.198 |
| Synonyms | dihydrohydnocarpic-acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Cyclopentaneundecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.41 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.7566172 |
| Inchi | InChI=1S/C16H30O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h15H,1-14H2,(H,17,18) |
| Smiles | C1CCC(C1)CCCCCCCCCCC(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaries (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hydnocarpus Kurzii (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all