2,2,4-trimethyl-6-(1-oxo-3-phenylprop-2-enyl)cyclohexane-1,3,5-trione, enol form (champanone B)
PubChem CID: 91750251
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| Compound Synonyms | APGSUBPMFNRCHM-ZHACJKMWSA-N, 2,2,4-trimethyl-6-(1-oxo-3-phenylprop-2-enyl)cyclohexane-1,3,5-trione, enol form (champanone B) |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,4,4-tetramethyl-6-[(E)-3-phenylprop-2-enoyl]cyclohexane-1,3,5-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | APGSUBPMFNRCHM-ZHACJKMWSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.84 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.962 |
| Compound Name | 2,2,4-trimethyl-6-(1-oxo-3-phenylprop-2-enyl)cyclohexane-1,3,5-trione, enol form (champanone B) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.12160647826087 |
| Inchi | InChI=1S/C19H20O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-11,14H,1-4H3/b11-10+ |
| Smiles | CC1(C(=O)C(C(=O)C(C1=O)(C)C)C(=O)/C=C/C2=CC=CC=C2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campomanesia Lineatifolia (Plant) Rel Props:Source_db:cmaup_ingredients