2-Methylene-butane-1,3,4-triol
PubChem CID: 59787823
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| Compound Synonyms | SCHEMBL4854238, 2-methylene-butane-1,3,4-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.7 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylidenebutane-1,2,4-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Is Pains | False |
| Molecular Formula | C5H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGARYUHLQUORKU-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 2-Methylene-butane-1,3,4-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 118.063 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 118.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 118.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.3122816000000003 |
| Inchi | InChI=1S/C5H10O3/c1-4(2-6)5(8)3-7/h5-8H,1-3H2 |
| Smiles | C=C(CO)C(CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients