2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoxy]acetic acid
PubChem CID: 44559944
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| Compound Synonyms | CHEMBL460655, BDBM50242357, (5E,9Z,12Z,15Z,18Z)-3-oxaheneicosa-5,9,12,15,18-pentaenoic acid |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O62664, P79208 |
| Iupac Name | 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoxy]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYRVVXJWCJCBMU-IIFHDYRKSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.964 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.741 |
| Compound Name | 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoxy]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -4.0593334 |
| Inchi | InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(21)22/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,17-16+ |
| Smiles | CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/COCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all