(2S,3S,6R)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one
PubChem CID: 101910440
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| Compound Synonyms | CHEMBL4203522 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,6R)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGLWYEZJKQTMLC-YUTCNCBUSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.695 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.508 |
| Compound Name | (2S,3S,6R)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0133009999999993 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h11,13-14H,1,5-9H2,2-4H3/t11-,13+,14-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC(=O)[C@H]1CCC(=O)C)C(=C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients