Pent-3-en-2-one
PubChem CID: 12248
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| Compound Synonyms | pent-3-en-2-one, 625-33-2, (Z)-pent-3-ene-2-one, DTXSID0060800, CHEBI:89540, AKOS030228735, DB-054193, NS00022547 |
|---|---|
| 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=CC=O)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pent-3-en-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LABTWGUMFABVFG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -0.287 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.543 |
| Synonyms | pent-3-en-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC=CC(C)=O |
| Compound Name | Pent-3-en-2-one |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.6231316 |
| Inchi | InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3 |
| Smiles | CC=CC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Calcitrapa (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all