Decanoic acid, ion(1-)
PubChem CID: 4678093
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| Compound Synonyms | decanoate, caprate, caprinate, n-decanoate, Decanoic acid, ion(1-), caprynate, decoate, decylate, n-caprate, n-decoate, n-decylate, 1-nonanecarboxylate, Decanoic acid anion, 3398-75-2, decanoate, 2, nC9H19CO2 anion, 3nq3, 3u9q, BDBM23433, CHEBI:27689, GHVNFZFCNZKVNT-UHFFFAOYSA-M, DTXSID401314266, CH3-[CH2]8-COO(-), Q27103266 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCCCC=O)[O-] |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | decanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H19O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHVNFZFCNZKVNT-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.008 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.232 |
| Synonyms | caprate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[O-] |
| Compound Name | Decanoic acid, ion(1-) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 171.139 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 171.139 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 171.26 |
| 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 | -3.7191119999999995 |
| Inchi | InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1 |
| Smiles | CCCCCCCCCC(=O)[O-] |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Epilobium Angustifolium (Plant) Rel Props:Reference:ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Epilobium Parviflorum (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all