5-(4-Methyl-2-furyl)-6-methylheptan-2-one
PubChem CID: 14454061
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| Compound Synonyms | SCHEMBL11884802, 5-(4-methyl-2-furyl)-6-methylheptan-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC=O)CCCcoccc5)C)))))CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-5-(4-methylfuran-2-yl)heptan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | NCBKUTILUODENZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | solanofuran |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, coc |
| Compound Name | 5-(4-Methyl-2-furyl)-6-methylheptan-2-one |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3 |
| Smiles | CC1=COC(=C1)C(CCC(=O)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150