(2E)-trideca-2,12-dien-4,6,8,10-tetraynal
PubChem CID: 14729083
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-trideca-2,12-dien-4,6,8,10-tetraynal |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C13H6O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBBQITPPCBIQGP-VAWYXSNFSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.303 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.027 |
| Compound Name | (2E)-trideca-2,12-dien-4,6,8,10-tetraynal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.042 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 178.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4789780000000006 |
| Inchi | InChI=1S/C13H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-13H,1H2/b12-11+ |
| Smiles | C=CC#CC#CC#CC#C/C=C/C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients