(-)-beta-Butyrolactone
PubChem CID: 6998969
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| Compound Synonyms | (-)-beta-Butyrolactone, 65058-82-4, (4S)-4-methyloxetan-2-one, (S)-Butyrolactone, beta-Butyrolactone, (-)-, 2-Oxetanone, 4-methyl-, (4S)-, UNII-X25Z9LJI75, (-)-beta-Methylpropiolactone, X25Z9LJI75, 2-Oxetanone, 4-methyl-, (S)-, (S)-4-Methyloxetan-2-one, (S)-?-Butyrolactone, (s)-beta-butyrolactone, beta-hydroxybutrolactone, CHEMBL452927, GSCLMSFRWBPUSK-VKHMYHEASA-N, (-)-.BETA.-BUTYROLACTONE, .BETA.-BUTYROLACTONE, (-)-, AKOS015900345, (-)-.BETA.-METHYLPROPIOLACTONE, Q27293396 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 77.6 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P27169 |
| Iupac Name | (4S)-4-methyloxetan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C4H6O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSCLMSFRWBPUSK-VKHMYHEASA-N |
| Fcsp3 | 0.75 |
| Logs | -0.501 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.702 |
| Compound Name | (-)-beta-Butyrolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 86.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 86.09 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.537558 |
| Inchi | InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3/t3-/m0/s1 |
| Smiles | C[C@H]1CC(=O)O1 |
| 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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all