Dimethyl undecanedioate
PubChem CID: 78321
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| Compound Synonyms | Dimethyl undecanedioate, 4567-98-0, undecanedioic acid dimethyl ester, EINECS 224-943-4, 1,11-dimethyl undecanedioate, DTXSID90196587, Undecanedioic acid, dimethyl ester, NSC 152029, Dimethyl 1,9-nonanedicarboxylate, SCHEMBL4469269, DTXCID30119078, Dimethyl ester of undecanedioic acid, NSC152029, HY-W668708, NSC-152029, AS-80931, DB-051329, NS00031551, D97181, Dimethyl undecanedioate, technical, >=90% (GC), Q63409376, 224-943-4 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl undecanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C13H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LADJFIHHYMBJHB-UHFFFAOYSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -3.204 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.818 |
| Compound Name | Dimethyl undecanedioate |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7993521999999995 |
| Inchi | InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3 |
| Smiles | COC(=O)CCCCCCCCCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients