Dimethyl Azelate
PubChem CID: 15612
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| Compound Synonyms | Dimethyl azelate, 1732-10-1, DIMETHYL NONANEDIOATE, Methyl azelate, Nonanedioic acid, dimethyl ester, Nonanedioic acid, 1,9-dimethyl ester, Azelaic acid dimethyl ester, Azelaic acid, dimethyl ester, 1,9-dimethyl nonanedioate, dimethyl nonane-1,9-dioate, Nonanedioic Acid Dimethyl Ester, Dimethyl azeleate, UNII-29185K7OEI, DTXSID1044807, 29185K7OEI, Emery 2914, EINECS 217-060-0, NSC 59040, NSC-59040, Nonadioic acid, dimethyl ester, AI3-06080, Nonandioic acid, dimethyl ester, DTXCID9024807, EC 217-060-0, Dimethyl azelaate, Dimethyl azelaate #, MFCD00025898, SCHEMBL118000, CHEMBL3188858, CHEBI:194206, BCP23026, NSC59040, 1,9-nonanedioic acid dimethyl ester, Dimethyl azelate >=98.5% (GC), nonanedioic acid 1,9-dimethyl ester, Tox21_301713, Azelaic acid, dimethyl ester (8CI), Dimethyl azelate, >=98.5% (GC), AKOS015913922, HY-W140401, Dimethyl azelate, technical grade, 80%, s12390, NCGC00256050-01, AS-19256, CAS-1732-10-1, DB-023082, A1308, CS-0198986, NS00001847, Q27254366, 217-060-0 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236, P04792 |
| Iupac Name | dimethyl nonanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C11H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRUKNYVQGHETPO-UHFFFAOYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.311 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.078 |
| Compound Name | Dimethyl Azelate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 216.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0707173999999995 |
| Inchi | InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3 |
| Smiles | COC(=O)CCCCCCCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all