Etheroleic acid
PubChem CID: 25246008
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| Compound Synonyms | etheroleic acid, (9Z,11E)-12-[(E)-hex-1-enoxy]dodeca-9,11-dienoic acid, (9Z,11E)-12-{[(1E)-hex-1-en-1-yl]oxy}dodeca-9,11-dienoic acid, 12-[1-l (E)-HEXENYLOXY]-9(Z),11(E)-DODECADIENOIC ACID, CHEBI:133329, HY-165017, C22918, (9Z,11E,1'E)-12-(1'-hexenyloxy)-9,11-dodecadienoic acid, 9,11-Dodecadienoicacid, 12-[(1E)-1-hexenyloxy]-, (9Z,11E)-, (9Z,11E)-12-[(1E)-HEX-1-EN-1-YLOXY]DODECA-9,11-DIENOIC ACID |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9Z,11E)-12-[(E)-hex-1-enoxy]dodeca-9,11-dienoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Is Pains | False |
| Molecular Formula | C18H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQNHRHWFZHFAAH-XSWVPMOFSA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 14.0 |
| Compound Name | Etheroleic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.219 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 294.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.426996999999999 |
| Inchi | InChI=1S/C18H30O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h9,11,13-14,16-17H,2-8,10,12,15H2,1H3,(H,19,20)/b11-9-,16-13+,17-14+ |
| Smiles | CCCC/C=C/O/C=C/C=C\CCCCCCCC(=O)O |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients