2,4,6-Trimethyl-1,3,6-heptatriene
PubChem CID: 5368777
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| Compound Synonyms | 2,4,6-Trimethyl-1,3,6-heptatriene, 24648-33-7, (3E)-2,4,6-trimethylhepta-1,3,6-triene, NSC157588, ZHGQAJFRWAXWEK-UXBLZVDNSA-N, AKOS006274072, NSC-157588, (3E)-2,4,6-Trimethyl-1,3,6-heptatriene # |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-2,4,6-trimethylhepta-1,3,6-triene |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C10H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHGQAJFRWAXWEK-UXBLZVDNSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.165 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.96 |
| Compound Name | 2,4,6-Trimethyl-1,3,6-heptatriene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 136.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4224756 |
| Inchi | InChI=1S/C10H16/c1-8(2)6-10(5)7-9(3)4/h6H,1,3,7H2,2,4-5H3/b10-6+ |
| Smiles | CC(=C)C/C(=C/C(=C)C)/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients