Octadecanedioic acid
PubChem CID: 70095
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Octadecanedioic acid, 871-70-5, 1,18-Octadecanedioic acid, 1,16-Hexadecanedicarboxylic acid, Octadecane-1,18-dioic acid, 1,18-Octadecadioic acid, RSZ6PQ0QQJ, UNII-RSZ6PQ0QQJ, Hexadecanedicarboxylic acid, MFCD00142369, DTXSID1074331, CHEBI:133086, Octadecanedioate, 1,18-Octadecanedioate, 1,16-Hexadecanedicarboxylate, ODDA, 1,18-Octadecadioate, 18-octadecanedioic acid, SCHEMBL35775, DTXCID9048564, 1,16-hexadecane dicarboxylic acid, BCP32531, LMFA01170029, AKOS015839857, CS-W005178, FO75325, GS-3421, HY-W005178, AC-32514, SY025879, NS00006357, O0222, A842023, 1,18-Octadecadioic acid, Octadecane-1,18-dioic acid, Q27288272, 442-490-2, 617-978-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Dicarboxylic acids |
| Deep Smiles | OC=O)CCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Description | Octadecanedioic acid is a long-chain dicarboxylic acid normally not found in humans that has been identified in blood serum in Reye's syndrome patients (PMID 3746531) [HMDB] |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadecanedioic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O4 |
| Inchi Key | BNJOQKFENDDGSC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 17.0 |
| State | Solid |
| Synonyms | 1,16-Hexadecanedicarboxylate, 1,16-Hexadecanedicarboxylic acid, 1,18-Octadecanedioate, 1,18-Octadecanedioic acid, Octadecanedioate, Octadecanedioic acid, 1,18-Octadecadioic acid, Octadecane-1,18-dioic acid, 1,18-Octadecadioate, Octadecane-1,18-dioate, octadecanedioic acid |
| Substituent Name | Long-chain fatty acid, Dicarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Octadecanedioic acid |
| Kingdom | Organic compounds |
| Exact Mass | 314.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.5 |
| 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 |
| 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) |
| Smiles | C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:ISBN:9788172362461