4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone
PubChem CID: 550361
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| Compound Synonyms | 4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone, 1723-80-4, 2-Cyclohexen-1-one, 4-(1,5-dimethyl-4-hexenyl)-, SCHEMBL2947379, DTXSID00338633, CIIUTVUZULBJKL-UHFFFAOYSA-N, 4-(1,5-Dimethyl-4-hexenyl)-2-cyclohexen-1-one #, 4-(1,5-dimethylhex-4-en-1-yl)cyclohex-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C14H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIIUTVUZULBJKL-UHFFFAOYSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.464 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.586 |
| Compound Name | 4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3626397999999993 |
| Inchi | InChI=1S/C14H22O/c1-11(2)5-4-6-12(3)13-7-9-14(15)10-8-13/h5,7,9,12-13H,4,6,8,10H2,1-3H3 |
| Smiles | CC(CCC=C(C)C)C1CCC(=O)C=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients