25820 <common-name>Dhelwangin</common-name> <description>Dhelwangin belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the formula C12H16O4 and an average molecular weight of 224.25 g/mol.</description> <cas>23800-56-8</cas> <pubchem-id>54695756</pubchem-id> <chemical-formula>C12H16O4</chemical-formula> <weight>224.25</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">2016-05-25T21:52:37Z</created-at> <updated-at type="dateTime">2026-08-18T19:01:48Z</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)CCC(=O)C1=C(O)C=C(C)OC1=O</moldb-smiles> <moldb-formula>C12H16O4</moldb-formula> <moldb-inchi>InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3</moldb-inchi> <moldb-inchikey>AJFJTORMMHWKFW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">224.253</moldb-average-mass> <moldb-mono-mass type="decimal">224.104859</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>13415784</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>CHEM024715</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00067912</susdat-id> <iupac>4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one</iupac> <moldb-polar-surface-area>63.599999999999994</moldb-polar-surface-area> <moldb-refractivity>61.80980000000001</moldb-refractivity> <moldb-polarizability>24.01136005788847</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>6.782991514855226</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.392919511404618</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.60</moldb-alogps-logp> <moldb-alogps-logs>-2.76</moldb-alogps-logs> <moldb-alogps-solubility>3.92e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic oxygen compounds</superklass> <klass>Organooxygen compounds</klass> <subklass>Carbonyl compounds</subklass> <paper-count type="integer">7</paper-count> <sync-id>CED0039199</sync-id> <structure-inchikey>AJFJTORMMHWKFW-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000004000000000000000000000000000000000000001000000020000800000000000000000000000084000000000000000000000000000000000000200000000000000020800000000000001000001000000000000000010000000000000000100000000300000000000000000000000000000000000040000000000000000000000000000000000000000000000000000000000000000000000000000000080000100000000000000008000000000000000000000008000000002900000008000000000000040000002000020000000000000000000000000100080040000000000400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>500000000112060080004000010820000000040011052000003420400280000c60020010008000000000410800800008842100a6008c30010900443000a04000d411040002000600009018000162020000000580500031324004062600200b000c280406006082002000008044100001200280108021c0041108000002110002024000080c4000080800022008880008111c00124450148a0000080000400081804100001800400000000848012c211002c020028b410840100002000848021000000084c40100120180000004050ac00500000002005000050002000800010400100a1400010000080000020192208080102010804000021000020052000000</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������`�������`�������`�������(�������(������@(������@(�������h�������@h�������@(�������`������@(������@(�������(�����������������������(��� ��h�� � h� �h����� h� �h���(���h�B������� � �����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:09:43Z</structure-indexed-at> </compound>