Avocadynofuran
PubChem CID: 6857797
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| Compound Synonyms | AVOCADYNOFURAN, 2-(12-Tridecyn-1-yl)furan, SDCCGMLS-0066920.P001, 2-tridec-12-ynyluran, 2-(trideca-12-ynyl)furan, 24708-33-6, SPECTRUM1505808, SCHEMBL8158965, 2-(tridec-12-yn-1-yl)furan, CHEMBL1453347, CHEBI:177734, DTXSID001312032, CCG-214387, NCGC00095828-01, Q67879708 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | C#CCCCCCCCCCCCcccco5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Constituent of Persea americana (avocado). Avocadynofuran is found in avocado and fruits. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-tridec-12-ynylfuran |
| Class | Heteroaromatic compounds |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.5 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | ONYOTXAYIZRIPJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 2-dodecylfuran, 2-n-DODECYLFURAN, Avocadynofuran, 2-Dodecylfuran, 2-N-DODECYLFURAN, avocadynofuran |
| Esol Class | Moderately soluble |
| Functional Groups | C#CC, coc |
| Compound Name | Avocadynofuran |
| Kingdom | Organic compounds |
| Exact Mass | 246.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 246.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h1,13,15-16H,3-12,14H2 |
| Smiles | C#CCCCCCCCCCCCC1=CC=CO1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
- 1. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1493406