3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-
PubChem CID: 90899
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| Compound Synonyms | 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-, EINECS 245-542-0, 23267-57-4, 4-(1,2-Epoxy-2,6,6-trimethylcyclohexyl)-3-butenone-2, 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)-, beta-ionone 5,6-epoxide, 4-(2,2,6-Trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)-3-buten-2-one, 4-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-3-buten-2-one, 5,6-beta-Ionone epoxide, 4-(2,6,6-trimethyl-1,2-epoxycyclohexyl)-3-buten-2-one, DTXSID8051885, WLZ3135, ZTJZJYUGOJYHCU-UHFFFAOYSA-N, DB-282879, NS00013296, Q27159719, 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo4.1.0hept-1-yl)-, 245-542-0 |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTJZJYUGOJYHCU-UHFFFAOYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2405661999999995 |
| Inchi | InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3 |
| Smiles | CC(=O)C=CC12C(CCCC1(O2)C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients