2,2,4-trimethyl-6-[(E)-3-phenylprop-2-enoyl]cyclohexane-1,3,5-trione
PubChem CID: 101764016
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,4-trimethyl-6-[(E)-3-phenylprop-2-enoyl]cyclohexane-1,3,5-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHLJXPGDDLSJHY-MDZDMXLPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.067 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.108 |
| Compound Name | 2,2,4-trimethyl-6-[(E)-3-phenylprop-2-enoyl]cyclohexane-1,3,5-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.816613781818182 |
| Inchi | InChI=1S/C18H18O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+ |
| Smiles | CC1C(=O)C(C(=O)C(C1=O)(C)C)C(=O)/C=C/C2=CC=CC=C2 |
| 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