2,2,3-trimethyl-5-[(E)-prop-1-enyl]-3H-1-benzofuran
PubChem CID: 12306853
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | C/C=C/cccccc6)CC)CO5)C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Coumarans |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,3-trimethyl-5-[(E)-prop-1-enyl]-3H-1-benzofuran |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCO2 |
| Inchi Key | YXEPEHFXXORWGP-AATRIKPKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | anisoxide |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, cOC |
| Compound Name | 2,2,3-trimethyl-5-[(E)-prop-1-enyl]-3H-1-benzofuran |
| Exact Mass | 202.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 202.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H18O/c1-5-6-11-7-8-13-12(9-11)10(2)14(3,4)15-13/h5-10H,1-4H3/b6-5+ |
| Smiles | C/C=C/C1=CC2=C(C=C1)OC(C2C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Illicium Griffithii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699466