5,6-Decadien-3-yne, 5,7-diethyl-
PubChem CID: 595131
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| Compound Synonyms | 5,6-Decadien-3-yne, 5,7-diethyl-, 61227-89-2, DTXSID80344212, 5,7-Diethyl-5,6-decadien-3-yne, DTXCID50295287, 5,7-Diethyl-5,6-decadien-3-yne #, DB-317035 |
|---|---|
| Ghose Rule | True |
| 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 | CCC#CC=C=CCCC)))CC))))CC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFTHVMPRQHDBBN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.678 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.849 |
| Synonyms | 5,6-decadien-3-yne,l 5,7-diethy |
| Esol Class | Moderately soluble |
| Functional Groups | CC#CC(C)=C=C(C)C |
| Compound Name | 5,6-Decadien-3-yne, 5,7-diethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 190.32 |
| 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 | -4.019445999999999 |
| Inchi | InChI=1S/C14H22/c1-5-9-11-14(8-4)12-13(7-3)10-6-2/h5-8,10H2,1-4H3 |
| Smiles | CCCC(=C=C(CC)C#CCC)CC |
| 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 Eucalyptus Microtheca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935061 - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all