1.0 2010-04-08 22:05:10 UTC 2019-11-26 02:56:47 UTC FDB001941 Adhulupone Minor constituent of hops. Adhulupone is found in alcoholic beverages. 1-(4-Bromo-phenyl)-3-(tetrahydro-furan-2-ylmethyl)-thiourea Cis-humulinic acid, TMS N-(4-Bromophenyl)-N'-(tetrahydro-2-furanylmethyl)thiourea Trans-humulinic acid, TMS C20H28O4 332.4339 332.198759384 3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylbutanoyl)cyclopentane-1,2,4-trione 3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylbutanoyl)cyclopentane-1,2,4-trione CCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O InChI=1S/C20H28O4/c1-7-14(6)16(21)15-17(22)19(24)20(18(15)23,10-8-12(2)3)11-9-13(4)5/h8-9,14-15H,7,10-11H2,1-6H3 GDCZKZRPSCZJKH-UHFFFAOYSA-N belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Beta-diketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Cyclic ketones Hydrocarbon derivatives Organic oxides 1,3-diketone Aliphatic homomonocyclic compound Cyclic ketone Hydrocarbon derivative Ketone Organic oxide logp 3.39 ALOGPS logs -4.43 ALOGPS solubility 1.23e-02 g/l ALOGPS logp 6.01 ChemAxon pka_strongest_acidic 1.17 ChemAxon pka_strongest_basic -7.6 ChemAxon iupac 3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylbutanoyl)cyclopentane-1,2,4-trione ChemAxon average_mass 332.4339 ChemAxon mono_mass 332.198759384 ChemAxon smiles CCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O ChemAxon formula C20H28O4 ChemAxon inchi InChI=1S/C20H28O4/c1-7-14(6)16(21)15-17(22)19(24)20(18(15)23,10-8-12(2)3)11-9-13(4)5/h8-9,14-15H,7,10-11H2,1-6H3 ChemAxon inchikey GDCZKZRPSCZJKH-UHFFFAOYSA-N ChemAxon polar_surface_area 68.28 ChemAxon refractivity 96.26 ChemAxon polarizability 37.49 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23427 Specdb::CMs 159190 Specdb::MsMs 57945 Specdb::MsMs 57946 Specdb::MsMs 57947 Specdb::MsMs 113760 Specdb::MsMs 113761 Specdb::MsMs 113762 Specdb::MsMs 2279228 Specdb::MsMs 2279229 Specdb::MsMs 2279230 Specdb::MsMs 3090001 Specdb::MsMs 3090002 Specdb::MsMs 3090003 HMDB30136 #<Reference:0x000055ce31a7e888> Alcoholic beverages Unknown generic