6,9,12-Octadecatrienoic acid, methyl ester
PubChem CID: 5362805
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| Compound Synonyms | 6,9,12-Octadecatrienoic acid, methyl ester, LN4NQN66K8, methyl 6,9,12-octadecatrienoate, Methyl-6,9,12-octadecatrienoate, Methyl (6E,9E,12E)-octatrienoate, UNII-LN4NQN66K8, Methyl-(6E,9E,12E)-octadeca-6,9,12-trienoate, 132029-21-1, 6,9,12-Octadecatrienoic acid, methyl ester, (6E,9E,12E)-, SCHEMBL23143236, SCHEMBL23143237, AKOS015902233, 9,12-octadecatrienoic acid methyl ester, Methyl (6E,9E,12E)-6,9,12-octadecatrienoate, Methyl (6E,9E,12E)-6,9,12-octadecatrienoate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (6E,9E,12E)-octadeca-6,9,12-trienoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Is Pains | False |
| Molecular Formula | C19H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFRWATCOFCPIBM-SPOHZTNBSA-N |
| Fcsp3 | 0.631578947368421 |
| Rotatable Bond Count | 14.0 |
| Compound Name | 6,9,12-Octadecatrienoic acid, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.24 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 292.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 292.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.591170599999999 |
| Inchi | InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7+,11-10+,14-13+ |
| Smiles | CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC |
| Defined Bond Stereocenter Count | 3.0 |
- 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