3-Hydroxy-3-methylpentanedioate
PubChem CID: 5459993
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| Compound Synonyms | 3-hydroxy-3-methylpentanedioate, 3-hydroxy-3-methylglutarate(2-), (S)-3-Hydroxy-3-methylglutarate, CHEBI:17325, Q27102320 |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-3-methylpentanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C6H8O5-2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPOAOTPXWNWTSH-UHFFFAOYSA-L |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.206 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.148 |
| Compound Name | 3-Hydroxy-3-methylpentanedioate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 160.037 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 160.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 160.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.620875 |
| Inchi | InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 |
| Smiles | CC(CC(=O)[O-])(CC(=O)[O-])O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients