Butanoate
PubChem CID: 104775
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| Compound Synonyms | butyrate, butanoate, N-Butyrate, Butanoic acid, ion(1-), 461-55-2, n-butanoate, butanate, 1-butanoate, propanecarboxylate, 1-butyrate, 1-propanecarboxylate, CHEMBL62381, DTXSID8040432, CHEBI:17968, CH3-[CH2]2-COO(-), NCGC00167555-01, ethyl,acetate, Sodium, butyrate, FERIUCNNQQJTOY-UHFFFAOYSA-M, BDBM50079401, c0035, PD121533, AB01566831_01, Q55582441 |
|---|---|
| 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 | Oxygenated hydrocarbons |
| Deep Smiles | [O-]C=O)CCC |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 44.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H7O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | FERIUCNNQQJTOY-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | 0.111 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.103 |
| Synonyms | butyrate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)[O-] |
| Compound Name | Butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 87.0446 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 87.0446 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 87.1 |
| 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 | -1.5458075999999998 |
| Inchi | InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 |
| Smiles | CCCC(=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 Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Reference:ISBN:9789327275590