(5S)-5-heptyloxolan-2-one
PubChem CID: 441644
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| Compound Synonyms | (s)-gamma-undecalactone, 74568-05-1, (S)-5-Heptyldihydrofuran-2(3H)-one, (S)-4-UNDECANOLIDE STANDARD FOR GC, (S)-4-UNDECANOLIDE, (5S)-5-heptyloxolan-2-one, SCHEMBL333202, CHEBI:10580, MFCD01863129, (5S)-5-heptyldihydro-2(3H)-furanone, NS00008440, C08571, Q27108662 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-heptyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHXATPHONSXBIL-JTQLQIEISA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.089 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.429 |
| Compound Name | (5S)-5-heptyloxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6403298 |
| Inchi | InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1 |
| Smiles | CCCCCCC[C@H]1CCC(=O)O1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients