4-{[5-Methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoate
PubChem CID: 18676664
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| Compound Synonyms | DTXSID60595523, BLILOGGUTRWFNI-UHFFFAOYSA-M, 4-{[5-Methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoate |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C14H23O4- |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLILOGGUTRWFNI-UHFFFAOYSA-M |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.488 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.706 |
| Compound Name | 4-{[5-Methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 255.16 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 255.16 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 255.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0951708 |
| Inchi | InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/p-1 |
| Smiles | CC1CCC(C(C1)OC(=O)CCC(=O)[O-])C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients