5-Phenyl-1,3-pentadiyne
PubChem CID: 587245
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| Compound Synonyms | 5-Phenyl-1,3-pentadiyne, penta-2,4-diynylbenzene, 41268-41-1, Benzyldiacetylene, 2,4-Pentadiynylbenzene #, Benzene, 2,4-pentadiynyl-, penta-2,4-diyn-1-ylbenzene, 2,4-Pentadiynylbenzene, 9CI, CHEBI:81290, ZZGANZXITREHOP-UHFFFAOYSA-N, DTXSID801313565, C17717, Q27155229 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | C#CC#CCcccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from roots of Artemisia dracunculus (tarragon). 5-Phenyl-1,3-pentadiyne is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | penta-2,4-diynylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZGANZXITREHOP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.519 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.179 |
| Synonyms | 2,4-Pentadiynylbenzene, 9CI, Benzyldiacetylene, 2,4-Pentadiynylbenzene, 9ci, 2,4-pentadiynyl-benzene, 5-phenyl-1,3-pentadiyne |
| Esol Class | Soluble |
| Functional Groups | C#CC#CC |
| Compound Name | 5-Phenyl-1,3-pentadiyne |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.063 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 140.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.8485833636363638 |
| Inchi | InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2 |
| Smiles | C#CC#CCC1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaries (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all