10,13-Octadecadienoic acid, methyl ester
PubChem CID: 5365678
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| Compound Synonyms | 10,13-Octadecadienoic acid, methyl ester, SCHEMBL8659612, SCHEMBL12961134, TYEPJNKESLRTEJ-AVQMFFATSA-N, methyl (10e,13e)10,13octadecadienoate, Methyl (10E,13E)-10,13-octadecadienoate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (10E,13E)-octadeca-10,13-dienoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C19H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYEPJNKESLRTEJ-AVQMFFATSA-N |
| Fcsp3 | 0.7368421052631579 |
| Rotatable Bond Count | 15.0 |
| Compound Name | 10,13-Octadecadienoic acid, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 294.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.9723698 |
| Inchi | InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7,9-10H,3-5,8,11-18H2,1-2H3/b7-6+,10-9+ |
| Smiles | CCCC/C=C/C/C=C/CCCCCCCCC(=O)OC |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients