4-(5-Methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
PubChem CID: 10199004
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| Compound Synonyms | Monomenthyl succinate, 188709-97-9, 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid, 4-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoic acid, SCHEMBL79842, FEMA 3810, DTXSID10868431, CHEBI:169181, DB-162146, 1-[5-Methyl-2-(1-methylethyl)cyclohexyl] hydrogen butanedioate, Mono[5-methyl-2-(1-methylethyl)cyclohexyl] butanedioate, 9CI |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Description | Flavouring ingredient with a cooling, minty taste |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C14H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLILOGGUTRWFNI-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.488 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.706 |
| Synonyms | FEMA 3810, Mono[5-methyl-2-(1-methylethyl)cyclohexyl] butanedioate, 9CI |
| Compound Name | 4-(5-Methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.339 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1942204 |
| 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) |
| 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