Furylpropyl ketone
PubChem CID: 25021690
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| Compound Synonyms | furylpropyl ketone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCC1)CCCC1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | O=CCCCcccco5))))))))CCCcccco5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | OC(CCCC1CCCO1)CCCC1CCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 228.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7-bis(furan-2-yl)heptan-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | O=C(CCCc1ccco1)CCCc1ccco1 |
| Inchi Key | ZBGMIPWQNKUQOU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | furyl propyl ketone+ |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, coc |
| Compound Name | Furylpropyl ketone |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O3/c16-13(5-1-7-14-9-3-11-17-14)6-2-8-15-10-4-12-18-15/h3-4,9-12H,1-2,5-8H2 |
| Smiles | C1=COC(=C1)CCCC(=O)CCCC2=CC=CO2 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9701001