Butanedioic acid, methyl-, bis(1-methylpropyl) ester
PubChem CID: 575332
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| Compound Synonyms | 57983-31-0, 2-Methylbutanedioic acid bis(1-methylpropyl) ester, di(s-butyl) 2-methylsuccinate, Butanedioic acid, methyl-, bis(1-methylpropyl) ester, SCHEMBL12526883, YJJLDYAUGTVVPM-UHFFFAOYSA-N, Di(sec-butyl) 2-methylsuccinate #, DB-303596 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dibutan-2-yl 2-methylbutanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C13H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJJLDYAUGTVVPM-UHFFFAOYSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -2.768 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.287 |
| Compound Name | Butanedioic acid, methyl-, bis(1-methylpropyl) ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7138522 |
| Inchi | InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3 |
| Smiles | CCC(C)OC(=O)CC(C)C(=O)OC(C)CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients