3-Methyl-2-(2-oxopropyl)furan
PubChem CID: 545772
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| Compound Synonyms | 3-Methyl-2-(2-oxopropyl)furan, 1-(3-methylfuran-2-yl)propan-2-one, 87773-62-4, DTXSID60337980, SCHEMBL21858123, DTXCID70289067, 1-(3-Methyl-2-furyl)acetone #, 3-methyl-2-(2-oxopropyl) furan, EN300-1855881 |
|---|---|
| Ghose Rule | False |
| 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 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=O)Ccoccc5C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 131.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-methylfuran-2-yl)propan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVFFSHOUXDIMLE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -1.548 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.366 |
| Synonyms | 3-methyl-2-(2-oxopropyl)furan |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, coc |
| Compound Name | 3-Methyl-2-(2-oxopropyl)furan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 138.16 |
| 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 |
| Esol | -1.8229292 |
| Inchi | InChI=1S/C8H10O2/c1-6-3-4-10-8(6)5-7(2)9/h3-4H,5H2,1-2H3 |
| Smiles | CC1=C(OC=C1)CC(=O)C |
| Nring | 1.0 |
| 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 Alternanthera Sessilis (Plant) Rel Props:Reference:https://doi.org/10.7324/japs.2016.601222 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all