gamma-Dodecalactone, (S)-
PubChem CID: 12237820
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| Compound Synonyms | (s)-gamma-dodecalactone, (S)-4-DODECANOLIDE, 69830-92-8, (S)-4-N-Octylbutyrolactone, (S)-gamma-Dodecanolide, UNII-K3LQN723IF, gamma-Dodecalactone, (S)-, K3LQN723IF, (5S)-5-octyloxolan-2-one, 2(3H)-Furanone, dihydro-5-octyl-, (S)-, 2(3H)-Furanone, dihydro-5-octyl-, (5S)-, (S)-4-DODECANOLIDE STANDARD FOR GC, (S)-.GAMMA.-DODECANOLIDE, (S)-.GAMMA.-DODECALACTONE, (S)-5-Octyldihydrofuran-2(3H)-one, .GAMMA.-DODECALACTONE, (S)-, (R)-.gamma.-dodecalactone, SCHEMBL2077607, CHEMBL1269378, CHEBI:143727, MFCD01863028, AKOS006279063, (5S)-dihydro-5-octyl-2(3H)-furanone, Q27281912 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-octyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGPCZPLRVAWXPW-NSHDSACASA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.64 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.677 |
| Compound Name | gamma-Dodecalactone, (S)- |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.001497199999999 |
| Inchi | InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3/t11-/m0/s1 |
| Smiles | CCCCCCCC[C@H]1CCC(=O)O1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients