Hexadecadienoic acid
PubChem CID: 5312421
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| Compound Synonyms | Hexadecadienoic acid, 2E,4E-hexadecadienoic acid, 2,?4-?Hexadecadienoic acid, 117082-65-2, C16:2n-12,14, LMFA01030269, (2E,4E)-hexadeca-2,4-dienoic acid, SCHEMBL230538, CHEBI:196093, OOJGMLFHAQOYIL-SQIWNDBBSA-N, (E,E)-2,4-Hexadecadienoic acid, (2E,4E)-2,4-Hexadecadienoic acid, trans,trans-2,4-hexadecadienoic acid, 59404-48-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CCCCCCCCCCC/C=C/C=C/C=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-hexadeca-2,4-dienoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H28O2 |
| Inchi Key | OOJGMLFHAQOYIL-SQIWNDBBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | hexadecadienoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C(=O)O |
| Compound Name | Hexadecadienoic acid |
| Exact Mass | 252.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h12-15H,2-11H2,1H3,(H,17,18)/b13-12+,15-14+ |
| Smiles | CCCCCCCCCCC/C=C/C=C/C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536