Nonadiene
PubChem CID: 41971
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| Compound Synonyms | Nonadiene, 1,3-Nonadiene, 71030-52-9, pentylbutadiene, non-diene |
|---|---|
| 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 | CCCCCC=CC=C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Olefins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | nona-1,3-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLNYHERYALISIR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.0 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.683 |
| Synonyms | nonadiene |
| Esol Class | Soluble |
| Functional Groups | C=CC=CC |
| Compound Name | Nonadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 124.22 |
| 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 |
| Esol | -3.3798074 |
| Inchi | InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3,5,7H,1,4,6,8-9H2,2H3 |
| Smiles | CCCCCC=CC=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Carya Illinoinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1409655 - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all