1.0 2010-04-08 22:13:42 UTC 2019-11-26 03:16:08 UTC FDB018415 Panaquinquecol 4 Constituent of Panax quinquefolium (American ginseng). Panaquinquecol 4 is found in tea. Panaquinquecol 4 PQ 4 C17H22O3 274.3548 274.15689457 6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one 6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one 145427-82-3 CCCCCCCC1OC1CC#CC#CC(=O)C1CO1 InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3 ZDTPCVGIYZHVNO-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha,beta-unsaturated ketones. These are ketones with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl and R'= organyl group. Alpha,beta-unsaturated ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic heteromonocyclic compounds Dialkyl ethers Epoxides Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Aliphatic heteromonocyclic compound Alpha,beta-unsaturated ketone Dialkyl ether Ether Hydrocarbon derivative Ketone Organic oxide Organoheterocyclic compound Oxacycle Oxirane logp 4.25 ALOGPS logs -4.46 ALOGPS solubility 9.45e-03 g/l ALOGPS logp 4.39 ChemAxon pka_strongest_acidic 18.51 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one ChemAxon average_mass 274.3548 ChemAxon mono_mass 274.15689457 ChemAxon smiles CCCCCCCC1OC1CC#CC#CC(=O)C1CO1 ChemAxon formula C17H22O3 ChemAxon inchi InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3 ChemAxon inchikey ZDTPCVGIYZHVNO-UHFFFAOYSA-N ChemAxon polar_surface_area 42.13 ChemAxon refractivity 78.56 ChemAxon polarizability 32.9 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14930 Specdb::CMs 135338 Specdb::CMs 143072 Specdb::MsMs 86187 Specdb::MsMs 86188 Specdb::MsMs 86189 Specdb::MsMs 148440 Specdb::MsMs 148441 Specdb::MsMs 148442 Specdb::MsMs 2348309 Specdb::MsMs 2348310 Specdb::MsMs 2348311 Specdb::MsMs 2587744 Specdb::MsMs 2587745 Specdb::MsMs 2587746 HMDB38939 #<Reference:0x000055ce322ccfd0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442