1,3,6-Heptatriene, 2,5,6-trimethyl-
PubChem CID: 5352486
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| Compound Synonyms | 1,3,6-Heptatriene, 2,5,6-trimethyl-, 2,5,6-Trimethyl-1,3,6-heptatriene, PSZBPDGPFVFTSW-VOTSOKGWSA-N, 2,5,6-Trimethyl-hepta-1,3,6-triene, Hepta-1,3,6-triene, 2,5,6-trimethyl, (3E)-2,5,6-Trimethyl-1,3,6-heptatriene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=C)/C=C/CC=C)C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-2,5,6-trimethylhepta-1,3,6-triene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSZBPDGPFVFTSW-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.688 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.483 |
| Synonyms | 2,5,6-trimethyl-heptα-1,3,6-triene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)/C=C/C, C=C(C)C |
| Compound Name | 1,3,6-Heptatriene, 2,5,6-trimethyl- |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2334756 |
| Inchi | InChI=1S/C10H16/c1-8(2)6-7-10(5)9(3)4/h6-7,10H,1,3H2,2,4-5H3/b7-6+ |
| Smiles | CC(/C=C/C(=C)C)C(=C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Olympicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.978 - 2. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all