4-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-3-en-2-one
PubChem CID: 26955
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | beta-Jonone, 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one, 4-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-3-en-2-one, DTXSID9025451, ??-lonone, 3-Buten-2-one, 4-(2,2,6-trimethylcyclohexenyl)-, CHEMBL3184146, AKOS028109879, I0077, NS00075791, 4-(2,6,6-trimethylcyclohexen-1-yl)-3-buten-2-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P19838 |
| Iupac Name | 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C13H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSQYTAPXSHCGMF-UHFFFAOYSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.816 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.938 |
| Compound Name | 4-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-3-en-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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7335724 |
| Inchi | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3 |
| Smiles | CC1=C(C(CCC1)(C)C)C=CC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Triphysa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Jacaranda Caucana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Source_db:npass_chem_all