4-Penten-2-one
PubChem CID: 83797
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| Compound Synonyms | 4-Penten-2-one, pent-4-en-2-one, 13891-87-7, Allyl methyl ketone, Vinyl acetone, Methyl allyl ketone, 4CUM84CQ9J, vinylacetone, 1-Penten-4-one, UNII-4CUM84CQ9J, CH3C(O)CH2CH=CH2, CHEBI:87508, PNJWIWWMYCMZRO-UHFFFAOYSA-, DTXSID50160840, LMFA12000034, AKOS005138063, DB-361504, EN300-126905, Q27159683, InChI=1/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)CC=C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Tamarindus indica (tamarind). 4-Penten-2-one is found in fruits and tamarind. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 64.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pent-4-en-2-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNJWIWWMYCMZRO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -0.287 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.543 |
| Synonyms | Allyl methyl ketone, Vinylacetone, 4-penten-2-one |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(C)=O |
| Compound Name | 4-Penten-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 84.0575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 84.0575 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 84.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.6642315999999998 |
| Inchi | InChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3 |
| Smiles | CC(=O)CC=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all