4-Penten-2-one, 4-methyl-
PubChem CID: 19543
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| Compound Synonyms | 4-Penten-2-one, 4-methyl-, 4-methylpent-4-en-2-one, 3744-02-3, 4-Methyl-4-penten-2-one, ISOMESITYL OXIDE, Isopropenyl acetone, 2-Methylene-4-pentanal, P549RW6459, DTXSID4073966, UNII-P549RW6459, CH3C(O)CH2C(CH3)=CH2, AI3-24338, Isopropenylacetone, 3-Acetylisobutene, 4-methyl-pent-4-en-2-one, DTXCID7039331, CHEBI:173332, MFCD00071647, AKOS017516565, DB-325085, NS00125885, E77682, EN300-1856366, Q27286189 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | Listed in the EAFUS Food Additive Database (Jan 2001) but with no current reported uses (DFC) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpent-4-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C6H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VADUDTKCGJKNDY-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.616 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.818 |
| Synonyms | 3-Acetylisobutene, Isopropenylacetone |
| Compound Name | 4-Penten-2-one, 4-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 98.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 98.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1480989999999998 |
| Inchi | InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3 |
| Smiles | CC(=C)CC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cryptotaenia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients