Octa-1,3,7-triene
PubChem CID: 101945
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| Compound Synonyms | Octa-1,3,7-triene, 1002-35-3, EINECS 213-686-3, 1.3.7-OCTATRIENE, DTXSID50905253, (3E)-1,3,7-Octatriene #, Octa-1,3,7-trien, DTXCID301334360, NS00043133, 213-686-3 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.2 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octa-1,3,7-triene |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C8H12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTJHDEXGCKAXRZ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.493 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.274 |
| Compound Name | Octa-1,3,7-triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 108.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 108.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1871408 |
| Inchi | InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2 |
| Smiles | C=CCCC=CC=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients