Furan, 2-(1,1-dimethylethyl)-4-methyl-
PubChem CID: 521973
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| Compound Synonyms | 2-tert-Butyl-4-methylfuran, Furan, 2-(1,1-dimethylethyl)-4-methyl-, 6141-68-0, Furan, 2-tert-butyl-4-methyl-, 2-(tert-butyl)-4-methylfuran, 4-methyl-2-t-butylfuran, SCHEMBL12104473, DTXSID70334804, DDXRLYGFNYHBOK-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| 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 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | Cccocc5)CC)C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-tert-butyl-4-methylfuran |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | DDXRLYGFNYHBOK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-tert-butyl-4-methyl-furan |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | Furan, 2-(1,1-dimethylethyl)-4-methyl- |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| 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/C9H14O/c1-7-5-8(10-6-7)9(2,3)4/h5-6H,1-4H3 |
| Smiles | CC1=COC(=C1)C(C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205