cis-4-Hydroxy-3-methylundecanoic acid lactone
PubChem CID: 91701100
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| Compound Synonyms | OGRZZHTVLPTHNR-GHMZBOCLSA-N, cis-4-Hydroxy-3-methylundecanoic acid lactone, 5-Heptyl-4-methyldihydro-2(3H)-furanone, cis |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,5R)-5-heptyl-4-methyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGRZZHTVLPTHNR-GHMZBOCLSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.563 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.079 |
| Compound Name | cis-4-Hydroxy-3-methylundecanoic acid lactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.256497199999999 |
| Inchi | InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-10(2)9-12(13)14-11/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1 |
| Smiles | CCCCCCC[C@@H]1[C@@H](CC(=O)O1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients