19181 <common-name>2,5-Di-tert-butylcyclohexa-2,5-diene-1,4-dione</common-name> <description nil="true"/> <cas>2460-77-7</cas> <pubchem-id>17161</pubchem-id> <chemical-formula>C14H20O2</chemical-formula> <weight>220.31</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">2016-05-22T04:56:38Z</created-at> <updated-at type="dateTime">2026-08-19T06:59:28Z</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>CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C</moldb-smiles> <moldb-formula>C14H20O2</moldb-formula> <moldb-inchi>InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3</moldb-inchi> <moldb-inchikey>ZZYASVWWDLJXIM-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">220.312</moldb-average-mass> <moldb-mono-mass type="decimal">220.146329884</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>16245</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>CHEM018076</chemdb-id> <dsstox-id>DTXSID3044889</dsstox-id> <toxcast-id>44889</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00019886</susdat-id> <iupac>2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione</iupac> <moldb-polar-surface-area>34.14</moldb-polar-surface-area> <moldb-refractivity>66.99239999999999</moldb-refractivity> <moldb-polarizability>25.461791925126565</moldb-polarizability> <moldb-rotatable-bond-count>2</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>-8.147195900986326</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>4.34</moldb-alogps-logp> <moldb-alogps-logs>-3.29</moldb-alogps-logs> <moldb-alogps-solubility>1.14e-01 g/l</moldb-alogps-solubility> </compound>