2,3,4,5-Tetramethylhexa-1,4-diene
PubChem CID: 521333
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| Compound Synonyms | 2,3,4,5-Tetramethylhexa-1,4-diene, 1,4-Hexadiene, 2,3,4,5-tetramethyl-, ZPYYCZZBNXDIMQ-UHFFFAOYSA-N, 2,3,4,5-Tetramethyl-1,4-hexadiene # |
|---|---|
| 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=CCC=C)C))C))C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4,5-tetramethylhexa-1,4-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18 |
| Inchi Key | ZPYYCZZBNXDIMQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,4-hexadiene-2,3,4,5 tetramethyl |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C |
| Compound Name | 2,3,4,5-Tetramethylhexa-1,4-diene |
| Exact Mass | 138.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 138.25 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18/c1-7(2)9(5)10(6)8(3)4/h9H,1H2,2-6H3 |
| Smiles | CC(C(=C)C)C(=C(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1023