Octanoate
PubChem CID: 119389
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| Compound Synonyms | octanoate, Caprylate, capryloate, n-octanoate, caprilate, n-caprylate, n-octoate, n-octylate, 74-81-7, octylate, 1-heptanecarboxylate, n-octic acid, octanoate (n-C8:0), Octanoic acid, ion(1-), CHEBI:25646, DTXSID70995277, CH3-[CH2]6-COO(-), CH3-(CH2)6-COO(-), Caprylates, octanoate, 1, 3nq9, BDBM23432, DTXCID301422305, STL483483, A805133, Q27109891 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CCCCCCCC=O)[O-] |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | Octanoate radical, also known as caprylic acid or octanoic acid, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Octanoate radical is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Octanoate radical can be found in a number of food items such as soft-necked garlic, chicory, star anise, and grapefruit/pummelo hybrid, which makes octanoate radical a potential biomarker for the consumption of these food products. Octanoate radical can be found primarily in feces and urine. Moreover, octanoate radical is found to be associated with medium Chain Acyl-CoA Dehydrogenase Deficiency. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 83.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWZKQHOCKIZLMA-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-Heptanecarboxylate, Caprilate, Caprylate, CH3-[CH2]6-COO(-), N-Caprylate, N-Octanoate, N-Octoate, N-Octylate, Octanoic acid, ion(1-), Octylate, 1-Heptanecarboxylic acid, Caprilic acid, Caprylic acid, N-Caprylic acid, N-Octanoic acid, N-Octoic acid, N-Octylic acid, Octanoate, ion(1-), Octylic acid, Octanoic acid, caprylate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[O-] |
| Compound Name | Octanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 143.107 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 143.107 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 143.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9967772000000004 |
| Inchi | InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1 |
| Smiles | CCCCCCCC(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain fatty acids |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Epilobium Angustifolium (Plant) Rel Props:Reference:ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Epilobium Parviflorum (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all