(E)-1,3-Pentadiene, 2,3-dimethyl-
PubChem CID: 5367615
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1625-49-6, 1,3-Pentadiene, 2,3-dimethyl-, (E)-1,3-Pentadiene, 2,3-dimethyl-, PCCCQOGUVCNYOI-FNORWQNLSA-N, AKOS006275132, (3E)-2,3-dimethyl-penta-1,3-diene, (3E)-2,3-Dimethyl-1,3-pentadiene #, (E)-CH3CH=C(CH3)C(CH3)=CH2 |
|---|---|
| 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 | Hydrocarbons |
| Deep Smiles | C/C=C/C=C)C))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-2,3-dimethylpenta-1,3-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12 |
| Inchi Key | PCCCQOGUVCNYOI-FNORWQNLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,3-dimethyl-1,3-pentadiene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)/C(C)=C/C |
| Compound Name | (E)-1,3-Pentadiene, 2,3-dimethyl- |
| Exact Mass | 96.0939 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 96.0939 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 96.17 |
| 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/C7H12/c1-5-7(4)6(2)3/h5H,2H2,1,3-4H3/b7-5+ |
| Smiles | C/C=C(\C)/C(=C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643750