2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol
PubChem CID: 5282248
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol, 20110-23-0, Cunaniol, CHEBI:34657, Q27116202, 2S-Tetrahydro-2alpha(E)-(1-nonene-3,5,7-triynyl)-2H-pyran-3beta-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#CC#CC#C/C=C/COCCCC6O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CCOCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O2 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | WFJPISZWZQHNLX-DHZHZOJOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ichthyothereol |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC#C/C=C/C, CO, COC |
| Compound Name | 2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+ |
| Smiles | CC#CC#CC#C/C=C/C1C(CCCO1)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Inula Eupatorioides (Plant) Rel Props:Reference:ISBN:9770972795006