1,3-Bis-(2-cyclopropyl,2-methylcyclopropyl)-but-2-en-1-one
PubChem CID: 5362887
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| Compound Synonyms | ZUFMIVCEIDLVIU-FLIBITNWSA-N, 1,3-Bis-(2-cyclopropyl,2-methylcyclopropyl)-but-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-1,3-bis(2-cyclopropyl-2-methylcyclopropyl)but-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C18H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUFMIVCEIDLVIU-FLIBITNWSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.815 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.197 |
| Compound Name | 1,3-Bis-(2-cyclopropyl,2-methylcyclopropyl)-but-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 258.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2810109999999995 |
| Inchi | InChI=1S/C18H26O/c1-11(14-9-17(14,2)12-4-5-12)8-16(19)15-10-18(15,3)13-6-7-13/h8,12-15H,4-7,9-10H2,1-3H3/b11-8- |
| Smiles | C/C(=C/C(=O)C1CC1(C)C2CC2)/C3CC3(C)C4CC4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients