3-Penten-2-one
PubChem CID: 637920
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| Compound Synonyms | 3-PENTEN-2-ONE, (E)-pent-3-en-2-one, Methyl propenyl ketone, 625-33-2, (E)-3-Penten-2-one, 3102-33-8, Ethylidene acetone, trans-3-Penten-2-One, 2-Oxo-3-pentene, 3-penten-2-one, (3E)-, Methyl 1-propenyl ketone, (3E)-pent-3-en-2-one, pent-3-en-2-one, FEMA No. 3417, ethylideneacetone, 3-Penten-2-one, (E)-, 4WN5NGB7KX, EINECS 210-888-3, NSC 61468, 3-pentene-2-one, 3E-pentene-2-one, BRN 1633505, AI3-37794, (3E)-penten-2-one, 2-PENTEN-4-ONE, CHEBI:145276, DTXSID90881229, 3-PENTEN-2-ONE [FHFI], 3-PENTEN-2-ONE, TRANS-, 3-01-00-02985 (Beilstein Handbook Reference), NSC-61468, (3E)-3-Penten-2-one, (Z)-pent-3-ene-2-one, UNII-4WN5NGB7KX, DTXSID0060800, CHEBI:89540, 2Oxo3pentene, Pent3en2one, 3-PENTEN-2-ONE (TRANS), 2-Oxo-3-pentene, 2-Penten-4-one, Ethylideneacetone, Methyl 1-Propenyl Ketone, Methyl Propenyl Ketone, NSC 61468, MFCD00009290, Methyl 1propenyl ketone, trans-pent-3-en-2-one, 3-Penten-2-one, 70%, (3E)-3-Penten-2-one #, 3-Penten-2-one, >=70%, CHEMBL4099976, DTXCID3043366, (E)-CH3C(O)CH=CHCH3, DTXCID30210817, (E)-CH3CH=CHC(=O)CH3, 3-Penten-2-one, >=95%, FG, LMFA12000028, AKOS015950855, 3-penten-2-one (methyl vinyl ketone), DB-344425, CS-0022376, CS-0513711, NS00096172, EN300-70754, EN300-317332, F17125, G79869, Q27161739, 870-857-0 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-pent-3-en-2-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 0.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C5H8O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LABTWGUMFABVFG-ONEGZZNKSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.287 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.543 |
| Synonyms | (3E)-Penten-2-one, (e)-3-Penten-2-one, (e)-Pent-3-en-2-one, trans-3-Penten-2-one, (3E)-3-Penten-2-one, (3E)-Pent-3-en-2-one, 2-oxo-3-Pentene, 3-Penten-2-one, 3-Penten-2-one (methyl vinyl ketone), Ethylidene acetone, FEMA no. 3417, Methyl 1-propenyl ketone, Pent-3-en-2-one, 2-oxo-(3E)-Pentene |
| Compound Name | 3-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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.6231316 |
| Inchi | InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+ |
| Smiles | C/C=C/C(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Enones |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients