1.0 2010-04-08 22:10:07 UTC 2019-11-26 03:06:36 UTC FDB012350 (R)-Humulone Constituent of hops. (R)-Humulone is found in alcoholic beverages. C21H30O5 362.4599 362.20932407 3,4,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)cyclohexa-2,5-dien-1-one 3,4,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)cyclohexa-2,5-dien-1-one CC(C)CC(=O)C1=C(O)C(O)(CC=C(C)C)C(O)=C(CC=C(C)C)C1=O InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,24-26H,8,10-11H2,1-6H3 RMFGNMMNUZWCRZ-UHFFFAOYSA-N belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Tertiary alcohols Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aliphatic homomonocyclic compounds Cyclic ketones Enols Hydrocarbon derivatives Organic oxides Polyols Vinylogous acids Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Enol Hydrocarbon derivative Ketone Organic oxide Polyol Tertiary alcohol Vinylogous acid logp 2.31 ALOGPS logs -3.47 ALOGPS solubility 1.22e-01 g/l ALOGPS melting_point Mp 66-66.5° logp 3.6 ChemAxon pka_strongest_acidic 0.94 ChemAxon pka_strongest_basic -4 ChemAxon iupac 3,4,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)cyclohexa-2,5-dien-1-one ChemAxon average_mass 362.4599 ChemAxon mono_mass 362.20932407 ChemAxon smiles CC(C)CC(=O)C1=C(O)C(O)(CC=C(C)C)C(O)=C(CC=C(C)C)C1=O ChemAxon formula C21H30O5 ChemAxon inchi InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,24-26H,8,10-11H2,1-6H3 ChemAxon inchikey RMFGNMMNUZWCRZ-UHFFFAOYSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 106.3 ChemAxon polarizability 40.45 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10687 Specdb::CMs 43700 Specdb::CMs 159093 Specdb::MsMs 102864 Specdb::MsMs 102865 Specdb::MsMs 102866 Specdb::MsMs 168750 Specdb::MsMs 168751 Specdb::MsMs 168752 Specdb::MsMs 2693006 Specdb::MsMs 2693007 Specdb::MsMs 2693008 Specdb::MsMs 2986027 Specdb::MsMs 2986028 Specdb::MsMs 2986029 HMDB34090 #<Reference:0x000055ce3162e4b8> Alcoholic beverages Unknown generic Beer Type 2 specific 0.0 0.0 0.0 mg/100 g