1.0 2010-04-08 22:07:17 UTC 2025-11-18 23:02:45 UTC FDB006751 1-O-Isopentyl-3-O-octadec-2-enoyl glycerol 1-o-isopentyl-3-o-octadec-2-enoyl glycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-o-isopentyl-3-o-octadec-2-enoyl glycerol can be found in pomegranate, which makes 1-o-isopentyl-3-o-octadec-2-enoyl glycerol a potential biomarker for the consumption of this food product. C26H50O4 426.682 426.37091009 2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate 2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate CCCCCCCCCCCCCCCC=CC(=O)OCC(O)COCCC(C)C InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3 HLPZZZJXJPXFIM-UHFFFAOYSA-N belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively. 1-alkyl,3-acylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols Aliphatic acyclic compounds Carbonyl compounds Dialkyl ethers Enoate esters Fatty acid esters Glycerol ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 1-alkyl,3-acylglycerol Alcohol Aliphatic acyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Enoate ester Ether Fatty acid ester Fatty acyl Glycerol ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol logp 8.38 ALOGPS logs -6.88 ALOGPS solubility 5.68e-05 g/l ALOGPS logp 8.46 ChemAxon pka_strongest_acidic 13.66 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate ChemAxon average_mass 426.682 ChemAxon mono_mass 426.37091009 ChemAxon smiles CCCCCCCCCCCCCCCC=CC(=O)OCC(O)COCCC(C)C ChemAxon formula C26H50O4 ChemAxon inchi InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3 ChemAxon inchikey HLPZZZJXJPXFIM-UHFFFAOYSA-N ChemAxon polar_surface_area 55.76 ChemAxon refractivity 127.58 ChemAxon polarizability 55.69 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 107079 Specdb::MsMs 107080 Specdb::MsMs 107081 Specdb::MsMs 173964 Specdb::MsMs 173965 Specdb::MsMs 173966 Specdb::MsMs 3603272 Specdb::MsMs 3603273 Specdb::MsMs 3603274 Specdb::MsMs 3603275 Specdb::MsMs 3603276 Specdb::MsMs 3603277 Pomegranate Type 1 specific Punica granatum 22663