Tetradeca-4,6-diene-8,10,12-triyne-1-ol
PubChem CID: 87656835
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| Compound Synonyms | Tetradeca-4,6-diene-8,10,12-triyne-1-ol, SCHEMBL4356758, CHEBI:230894, 3-[3-[(E)-non-1-en-3,5,7-triynyl]oxiran-2-yl]propan-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#CC#CC#C/C=C/COC3CCCO |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Epoxides |
| Description | Tetradeca-4,6-diene-8,10,12-triyne-1-ol is a member of the class of compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Tetradeca-4,6-diene-8,10,12-triyne-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Tetradeca-4,6-diene-8,10,12-triyne-1-ol can be found in mugwort, which makes tetradeca-4,6-diene-8,10,12-triyne-1-ol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3-[(E)-non-1-en-3,5,7-triynyl]oxiran-2-yl]propan-1-ol |
| Prediction Hob | 1.0 |
| Class | Epoxides |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O2 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYDWHOCCNIFEEG-CSKARUKUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 6.0 |
| Synonyms | tetradeca-4,6-diene-8,10,12-triyne-1-ol |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC#C/C=C/C1OC1C, CO |
| Compound Name | Tetradeca-4,6-diene-8,10,12-triyne-1-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 214.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1896367999999997 |
| Inchi | InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-10-13-14(16-13)11-9-12-15/h8,10,13-15H,9,11-12H2,1H3/b10-8+ |
| Smiles | CC#CC#CC#C/C=C/C1C(O1)CCCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Epoxides |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Nilagirica (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Xerochrysum Bracteatum (Plant) Rel Props:Reference:ISBN:9788185042084