Dimethyl Adipate
PubChem CID: 12329
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| Compound Synonyms | Dimethyl adipate, 627-93-0, Dimethyl hexanedioate, Dimethyladipate, HEXANEDIOIC ACID, DIMETHYL ESTER, Adipic acid dimethyl ester, Adipic acid, dimethyl ester, 1,6-Dimethylhexanedioate, Methyl adipate (VAN), 1,6-dimethyl hexanedioate, DBE 6, HSDB 5021, adipinic acid dimethyl ester, EINECS 211-020-6, UNII-BY71RX0R62, MFCD00008469, NSC 11213, hexanedioic acid dimethyl ester, BRN 1707443, BY71RX0R62, DTXSID8025096, AI3-00668, NSC-11213, DiMethyl Hexanedioate--d4, Hexanedioic acid, 1,6-dimethyl ester, DTXCID605096, FEMA NO. 4472, CHEBI:34715, Dimethyl ester of hexanedioic acid, EC 211-020-6, 4-02-00-01959 (Beilstein Handbook Reference), HEXANEDIOIC ACID, DIMETHYL ESTER [HSDB], CAS-627-93-0, Adipic acid-dimethyl ester, 1,6Dimethylhexanedioate, Dimethyl adipate, 98%, Dimethyl adipate, >99%, Dimethyl 1,6-hexanedioate, Dimethyl adipate, >=99%, SCHEMBL14975, MLS001065612, BIDD:ER0590, DIMETHYL ADIPATE [INCI], CHEMBL1566491, HMS3039K04, NSC11213, Tox21_201912, Tox21_300363, BBL011467, STL146579, AKOS000120030, HY-W015301, NCGC00091471-01, NCGC00091471-02, NCGC00091471-03, NCGC00091471-04, NCGC00164433-01, NCGC00254458-01, NCGC00259461-01, SMR000568478, A0166, NS00004584, EN300-19861, Q21994864, F0001-1687, Z104475818, HEXANEDIOIC ACID,DIMETHYL ESTER ADIPIC ACID,DIMETHYL ESTER, HEXANEDIOIC ACID,DIMETHYL ESTER ADIPIC ACID,DIMETHYL ESTER, 211-020-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COC=O)CCCCC=O)OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Solvent/diluent for flavouring agents [CCD] |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 135.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q13951, P04150, P04637, O75496, P27695, Q16236 |
| Iupac Name | dimethyl hexanedioate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDSFAEKRVUSQDD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -1.134 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 0.873 |
| Synonyms | Dimethyl hexanedioate, Dimethyl hexanedioic acid, Dimethyl adipic acid, dimethyl adipate |
| Substituent Name | Fatty acid methyl ester, Dicarboxylic acid or derivatives, Methyl ester, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Dimethyl Adipate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 174.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.1069151999999998 |
| Inchi | InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3 |
| Smiles | COC(=O)CCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid methyl esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 3. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all