3-Methyl-3-penten-2-one
PubChem CID: 79048
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| Compound Synonyms | 565-62-8, 3-Methylpent-3-en-2-one, 3-Methyl-3-penten-2-one, UNII-70TS08S754, EINECS 209-283-7, NSC 75836, 3-Penten-2-one, 3-methyl-, 3-Methyl-pent-3-en-2-one, DTXSID4041490, EC 209-283-7, 3-Methyl-3-pentene-2-one, 70TS08S754, 3-METHYL-3-PENTEN-2-OL, 3-Methyl-2-penten-4-one, 2-Acetyl-2-butene, DTXCID3032410, trimethylacrolein, NSC-75836, 3-Methyl-3-penten-2-one-, ZAMCMCQRTZKGDX-UHFFFAOYSA-N, 2-OXO-3-METHYL-3-PENTENE, AKOS028109771, NS00077481, D91447 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpent-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C6H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAMCMCQRTZKGDX-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.443 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.881 |
| Compound Name | 3-Methyl-3-penten-2-one |
| 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 | 1.0 |
| Esol | -1.1006989999999999 |
| Inchi | InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3 |
| Smiles | CC=C(C)C(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients