2-Methyl-6-(trans-4'-methylcyclohexyl)-2-hepten-4-one
PubChem CID: 54217771
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| Compound Synonyms | SCHEMBL2857340, 2-methyl-6-(trans-4'-methylcyclohexyl)-2-hepten-4-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-(4-methylcyclohexyl)hept-2-en-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Is Pains | False |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAKCVGRJXONNPI-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 2-Methyl-6-(trans-4'-methylcyclohexyl)-2-hepten-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1740064 |
| Inchi | InChI=1S/C15H26O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h9,12-14H,5-8,10H2,1-4H3 |
| Smiles | CC1CCC(CC1)C(C)CC(=O)C=C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients