| Phytochemical Name : 2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone |
| PCNDIDOT0506 |
| Pubchem CID : 596567 |
| Molecular formula: C13H20O2 |
| Canonical SMILES : CC1=C(C(CCC1=O)(C)C)CCC(=O)C |
Synonymes : 2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone|72008-46-9|4-Oxodihydro-b-ionone|DTXSID60344396|3-Oxo-7,8-dihydro-.beta.-ionol|2,4,4-Trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one|2,4,4-Trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one # |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 2.300 |
| Log Po/w (XLOGP3) : 1.610 |
| Log Po/w (WLOGP) : 3.060 |
| Log Po/w (MLOGP) : 2.020 |
| Log Po/w (SILICOS-IT) : 3.690 |
| Consensus Log Po/w : 2.540 |