[S-(E)]-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
PubChem CID: 638013
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| Compound Synonyms | 14398-36-8, [S-(E)]-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, R-b-Ionone, (E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one, (R,E)-4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-one, UZFLPKAIBPNNCA-ABZNLYFFSA-N, (s)-alpha-ionone, (-)-alpha-Ionone, SCHEMBL5590917, SCHEMBL5590918, DTXSID301317998, EINECS 246-069-2, 3-Buten-2-one, 4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (3E)- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZFLPKAIBPNNCA-ABZNLYFFSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.816 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.938 |
| Compound Name | [S-(E)]-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3257723999999995 |
| Inchi | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m1/s1 |
| Smiles | CC1=CCCC([C@@H]1/C=C/C(=O)C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Carambola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Jacaranda Caucana (Plant) Rel Props:Source_db:cmaup_ingredients