Octadecanedioate
PubChem CID: 40510980
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| Compound Synonyms | Octadecanedioate, 1,18-Octadecanedioate, 1,16-Hexadecanedicarboxylate, octadecendioic acid, octadecane-1,18-dioate, CHEBI:133087 |
|---|---|
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Description | Octadecendioic acid, also known as 1,16-hexadecanedicarboxylate or 1,18-octadecanedioate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Octadecendioic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Octadecendioic acid can be found in potato, which makes octadecendioic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadecanedioate |
| Nih Violation | True |
| Class | Fatty Acyls |
| Xlogp | 7.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C18H32O4-2 |
| Inchi Key | BNJOQKFENDDGSC-UHFFFAOYSA-L |
| Rotatable Bond Count | 15.0 |
| Synonyms | 1,16-Hexadecanedicarboxylate, 1,18-Octadecanedioate, Octadecane-1,18-dioate, 1,16-Hexadecanedicarboxylic acid, 1,18-Octadecanedioic acid, Octadecane-1,18-dioic acid, Octadecanedioic acid, Octadecendioate |
| Compound Name | Octadecanedioate |
| Kingdom | Organic compounds |
| Exact Mass | 312.23 |
| Formal Charge | -2.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 312.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)/p-2 |
| Smiles | C(CCCCCCCCC(=O)[O-])CCCCCCCC(=O)[O-] |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all