1-Penten-3-one
PubChem CID: 15394
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| Compound Synonyms | ETHYL VINYL KETONE, 1-Penten-3-one, 1629-58-9, Pent-1-en-3-one, 1-Pentene-3-one, ethylvinylketone, Ethylvinyl ketone, pentenone, Ketone, ethyl vinyl, Vinyl ethyl ketone, penten-3-one, FEMA No. 3382, CCRIS 4223, propionylethylene, C2H5COCH=CH2, EINECS 216-624-3, NSC 81211, UNII-R0053Y1AZ7, BRN 1735857, DTXSID5025318, CHEBI:89945, NSC-81211, DTXCID605318, FEMA 3382, 1-PENTEN-3-ONE [FHFI], R0053Y1AZ7, 4-01-00-03457 (Beilstein Handbook Reference), 1-Penten-3-one (contains 0.1% BHT stabiliser), 4-penten-3-one, MFCD00009316, methylbutenone, 1-Penten-3-one, 4-Penten-3-one, Ethyl vinyl ketone, NSC 81211, WLN: 2V1U1, CHEMBL1506228, NSC81211, Tox21_200636, LMFA12000069, 1-Penten-3-one (ethyl vinyl ketone), AKOS009158145, NCGC00090734-01, NCGC00090734-02, NCGC00258190-01, CAS-1629-58-9, DB-008948, NS00021723, EN300-60334, Ethyl vinyl ketone, >=97%, stabilized, FG, Q161669, Pent-1-en-3-one (contains 0.1% BHT stabiliser), Ethyl vinyl ketone, >=97%, stabilized with BHT, FG, 1-Penten-3-one, contains 0.1% BHT as stabilizer, 97%, 1-Penten-3-one, contains ~0.1% BHT as stabilizer, analytical standard, 216-624-3 |
|---|---|
| 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 | CCC=O)C=C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in banana, orange peel oil, grapefruit juice, wine grape, peach, fish oil, chicken fat, black tea, soybean, lovage leaf, endive, oyster, clam and cooked beef. 1-Penten-3-one is found in many foods, some of which are asian pear, mango, peppermint, and hard wheat. |
| 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 |
| Uniprot Id | P16473, P00352, P10275, Q16236 |
| Iupac Name | pent-1-en-3-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT210, NPT94 |
| Xlogp | 1.0 |
| Superclass | Organooxygen compounds |
| Subclass | Alpha,beta-unsaturated carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLIDVCMBCGBIEY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -0.541 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.672 |
| Synonyms | 1-penten-3-one (ethyl vinyl ketone), 1-Pentene-3-one, C2H5COCH=CH2, Ethyl vinyl ketone, Ethylvinyl ketone, Ethylvinylketone, FEMA 3382, Ketone, ethyl vinyl, Pent-1-en-3-one, penten-3-one, Pentenone, Propionylethylene, Vinyl ethyl ketone, 4-Penten-3-one, 1-Penten-3-one (ethyl vinyl ketone), C2H5COCH=ch2, Penten-3-one, 1-Penten-3-one, 1 -penten-3-one, 1-penten-3-one |
| Substituent Name | Enone, Acryloyl-group, Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C=CC(C)=O |
| Compound Name | 1-Penten-3-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 | -0.8658315999999999 |
| Inchi | InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3 |
| Smiles | CCC(=O)C=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 4. Outgoing r'ship
FOUND_INto/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409 - 5. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699449 - 6. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554261 - 7. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 9. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11075372 - 10. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1363 - 13. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886 - 14. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101 - 15. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029 - 16. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625