3E,9Z,12Z-octadecatrienoic acid
PubChem CID: 5282815
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| Compound Synonyms | Caleic acid, 3E,9Z,12Z-octadecatrienoic acid, C18:3n-6,9,15, trans-3, cis-9, cis-12-octadecatrienoic acid, LMFA01030140, (3E,9Z,12Z)-octadeca-3,9,12-trienoic acid, SCHEMBL6112672, CHEBI:180175 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,9Z,12Z)-octadeca-3,9,12-trienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C18H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEWFGHQMEYATJR-XTEDJDMISA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.329 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.438 |
| Compound Name | 3E,9Z,12Z-octadecatrienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.538703199999999 |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,15-16H,2-5,8,11-14,17H2,1H3,(H,19,20)/b7-6-,10-9-,16-15+ |
| Smiles | CCCCC/C=C\C/C=C\CCCC/C=C/CC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients