2,3,3-Trimethyl-1,4-pentadiene
PubChem CID: 136569
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| Compound Synonyms | 2,3,3-Trimethyl-1,4-pentadiene, 756-02-5, 1,4-Pentadiene, 2,3,3-trimethyl-, DTXSID40226505, NSC 157574, 2,3,3-trimethylpenta-1,4-diene, NSC157574, 1, 2,3,3-trimethyl-, 2,3-Trimethyl-1,4-pentadiene, DTXCID00148996, AKOS006274055, NSC-157574 |
|---|---|
| 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 | Irregular monoterpenoids |
| Deep Smiles | C=CCC=C)C))C)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,3-trimethylpenta-1,4-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXYDHUPSYIQGAP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -6.191 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.026 |
| Synonyms | 2-3-3-trimethyl-penta-1-4-diene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC |
| Compound Name | 2,3,3-Trimethyl-1,4-pentadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 110.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 110.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.68444 |
| Inchi | InChI=1S/C8H14/c1-6-8(4,5)7(2)3/h6H,1-2H2,3-5H3 |
| Smiles | CC(=C)C(C)(C)C=C |
| Nring | 0.0 |
| 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 Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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 - 4. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279