5-Pentyl-3H-furan-2-one
PubChem CID: 10725569
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| Compound Synonyms | 5-pentyl-3H-furan-2-one, 2(3H)-Furanone, 5-pentyl-, 51352-68-2, FEMA no. 4323, 5-Amyl-3H-furan-2-one, 5-(1-Pentyl)-3H-furan-2-one, 4-Hydroxy-3-nonenoic acid lactone, MDN0631PBW, 5-Pentyl-3H-furan-2-one [FHFI], UNII-MDN0631PBW, 5-Pentyl-2(3H)-furanone, DTXSID60199348, 3-nonen-4-olide, 5-pentylfuran-2(3H)-one, 5-pentyl-3H-uran-2-one, SCHEMBL704205, DTXCID90121839, CHEBI:195886, PGAMJXWVUGDLRA-UHFFFAOYSA-N, NS00124329, Q27283933, 81469-36-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | CCCCCC=CCC=O)O5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-pentyl-3H-furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O2 |
| Scaffold Graph Node Bond Level | O=C1CC=CO1 |
| Inchi Key | PGAMJXWVUGDLRA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 5-pentyl-3h-furan-2-one |
| Esol Class | Soluble |
| Functional Groups | CC1=CCC(=O)O1 |
| Compound Name | 5-Pentyl-3H-furan-2-one |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| 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/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6H,2-5,7H2,1H3 |
| Smiles | CCCCCC1=CCC(=O)O1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 2. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588