Mesitene lactone
PubChem CID: 12662
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| Compound Synonyms | 4,6-Dimethyl-2H-pyran-2-one, 675-09-2, 4,6-Dimethyl-2-pyrone, Mesitene lactone, 4,6-dimethylpyran-2-one, 4,6-Dimethylcoumalin, 2H-PYRAN-2-ONE, 4,6-DIMETHYL-, 4,6-Dimethyl-alpha-pyrone, 2,4-Dimethyl-alpha-pyrone, 4,6-Dimethyl-pyran-2-one, 2,4-Dimethyl-.alpha.-pyrone, 4,6-Dimethyl-.alpha.-pyrone, G2MA4KIQ1B, EINECS 211-618-7, NSC 402790, BRN 0002468, MFCD00075555, 4,6-dimethyl-2-pyranone, NSC-402790, Sorbic acid, 5-hydroxy-3-methyl-, .delta.-lactone, CHEMBL372284, DTXSID6060973, 5-17-09-00409 (Beilstein Handbook Reference), NSC402790, UNII-G2MA4KIQ1B, 2-Pyrone, 4,6-dimethyl-, SCHEMBL981128, WLN: T6OVJ D1 F1, 4,6-Dimethyl- alpha -pyrone, 2H-Pyran-2-one,6-dimethyl-, DTXCID2044894, 4,6-Dimethyl-alpha-pyrone, 98%, BDBM50167999, AKOS015967436, FD146325, NS00012334, Sorbic acid, 5-hydroxy-3-methyl-, delta-lactone, 211-618-7 |
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| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, P00915, P00918, Q16790 |
| Iupac Name | 4,6-dimethylpyran-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT208, NPT947, NPT948 |
| Xlogp | 1.1 |
| Molecular Formula | C7H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXYLIUKQQQXXON-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.017 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.133 |
| Compound Name | Mesitene lactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 124.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3154951333333331 |
| Inchi | InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3 |
| Smiles | CC1=CC(=O)OC(=C1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all