Heptanoate
PubChem CID: 93052
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| Compound Synonyms | Heptanoate, Heptanoic acid, ion(1-), 7563-37-3, enanthate, enanthylate, heptoate, heptylate, oenanthate, oenanthylate, n-heptanoate, n-heptylate, n-heptoate, 1-hexanecarboxylate, CH3-[CH2]5-COO(-), EINECS 231-459-7, CHEBI:32362, DTXSID101340406, Heptanoic Acid Anion, CH3-(CH2)5-COO(-), amylacetate, DTXCID901495780, BDBM50240408, STL483842, AKOS024438002, NS00082443, A802301, Q27114899, 231-459-7 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Heptanoate, also known as heptanoic acid or enanthate, 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. Heptanoate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Heptanoate can be found in a number of food items such as highbush blueberry, horseradish tree, asparagus, and yellow wax bean, which makes heptanoate a potential biomarker for the consumption of these food products. Heptanoic acid, also called enanthic acid, is an organic compound composed of a seven-carbon chain terminating in a carboxylic acid. It is an oily liquid with an unpleasant, rancid odor. It contributes to the odor of some rancid oils. It is slightly soluble in water, but very soluble in ethanol and ether . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 73.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C7H13O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNWFXJYAOYHMED-UHFFFAOYSA-M |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.862 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.467 |
| Synonyms | (7:0), 1-Hexanecarboxylate, CH3-[CH2]5-COO(-), Enanthate, Enanthylate, Heptanoic acid, ion(1-), Heptoate, Heptylate, N-Heptanoate, N-Heptoate, N-Heptylate, Oenanthate, Oenanthylate, 1-Hexanecarboxylic acid, Enanthic acid, Enanthylic acid, Heptanoate, ion(1-), Heptoic acid, Heptylic acid, N-Heptanoic acid, N-Heptoic acid, N-Heptylic acid, Oenanthic acid, Oenanthylic acid, Heptanoic acid |
| Compound Name | Heptanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 129.092 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 129.092 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 129.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.6356097999999997 |
| Inchi | InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1 |
| Smiles | CCCCCCC(=O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Medium-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Tora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all