4,5-Dimethyl-1-hexene
PubChem CID: 27683
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| Compound Synonyms | 4,5-DIMETHYL-1-HEXENE, 4,5-dimethylhex-1-ene, 16106-59-5, 1-Hexene, 4,5-dimethyl-, S9BXB99N8X, CHEBI:87517, DTXSID60871253, NSC 244854, NSC-244854, NSC244854, UNII-S9BXB99N8X, DTXCID40818924, AKOS006272395, LS-13493, NS00076505, Q27159691 |
|---|---|
| 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=CCCCC)C))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Unsaturated aliphatic hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 62.4 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethylhex-1-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFWIBUBEFUNVNI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4,5-dimethyl-1-hexene |
| Esol Class | Soluble |
| Functional Groups | C=CC |
| Compound Name | 4,5-Dimethyl-1-hexene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 112.21 |
| 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 |
| Esol | -2.5175392 |
| Inchi | InChI=1S/C8H16/c1-5-6-8(4)7(2)3/h5,7-8H,1,6H2,2-4H3 |
| Smiles | CC(C)C(C)CC=C |
| 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 Luffa Acutangula (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.999 - 2. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644102 - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all