3,6-Dodecadienoic acid, methyl ester
PubChem CID: 5367408
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| Compound Synonyms | 3,6-Dodecadienoic acid, methyl ester, Methyl (3E,6E)-3,6-dodecadienoate, methyl (3E,6E)-dodeca-3,6-dienoate, Methyl 3,6-dodecadienoate, SCHEMBL8659430, QOLQXDRXMBPSFD-ZDVGBALWSA-N, 1082301-14-1 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (3E,6E)-dodeca-3,6-dienoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C13H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOLQXDRXMBPSFD-ZDVGBALWSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.487 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.393 |
| Compound Name | 3,6-Dodecadienoic acid, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1266653999999994 |
| Inchi | InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,10-11H,3-6,9,12H2,1-2H3/b8-7+,11-10+ |
| Smiles | CCCCC/C=C/C/C=C/CC(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients