3-Methylpenta-1,3-diene
PubChem CID: 20682
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| Compound Synonyms | 3-methylpenta-1,3-diene, 1,3-Pentadiene, 3-methyl-, (E)-3-methylpenta-1,3-diene, DTXSID90871089, DB-051308, M0314 |
|---|---|
| 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=CC=C))C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 68.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpenta-1,3-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10 |
| Inchi Key | BOGRNZQRTNVZCZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-methylpenta-1,3-diene |
| Esol Class | Very soluble |
| Functional Groups | C=CC(C)=CC |
| Compound Name | 3-Methylpenta-1,3-diene |
| Exact Mass | 82.0783 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 82.0783 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 82.14 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3 |
| Smiles | CC=C(C)C=C |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0