45437 <common-name>diethyl diallylmalonate</common-name> <description nil="true"/> <cas>3195-24-2</cas> <pubchem-id>76664</pubchem-id> <chemical-formula>C13H20O4</chemical-formula> <weight>240.29</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T12:04:25Z</created-at> <updated-at type="dateTime">2026-08-19T02:18:26Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCOC(=O)C(CC=C)(CC=C)C(=O)OCC</moldb-smiles> <moldb-formula>C13H20O4</moldb-formula> <moldb-inchi>InChI=1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3</moldb-inchi> <moldb-inchikey>LYUUVYQGUMRKOV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">240.299</moldb-average-mass> <moldb-mono-mass type="decimal">240.136159124</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.9</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>69126</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM044332</chemdb-id> <dsstox-id>DTXSID00185785</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006067</stoff-ident-id> <susdat-id>NS00005030</susdat-id> <iupac>diethyl 2,2-bis(prop-2-enyl)propanedioate</iupac> <moldb-polar-surface-area>52.60000000000001</moldb-polar-surface-area> <moldb-refractivity>65.59090000000002</moldb-refractivity> <moldb-polarizability>26.070028663115455</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-6.931760955153711</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.67</moldb-alogps-logp> <moldb-alogps-logs>-3.29</moldb-alogps-logs> <moldb-alogps-solubility>1.23e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acid esters</subklass> <paper-count type="integer">80</paper-count> <sync-id>CED0021658</sync-id> </compound>