1.0 2010-04-08 22:05:10 UTC 2020-02-24 19:10:23 UTC FDB001943 Adhumulone Constituent of hops. Adhumulone is found in tea and alcoholic beverages. C21H30O5 362.4599 362.20932407 2,5-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dione 2,5-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dione 28374-89-2 CCC(C)C(=O)C1=C(O)C(CC=C(C)C)C(=O)C(O)(CC=C(C)C)C1=O InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-15,23,26H,7,9,11H2,1-6H3 VISQWZWNDCYFMY-UHFFFAOYSA-N belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively. M-benzoquinones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Acyloins Cyclohexenones Enols Hydrocarbon derivatives Organic oxides Tertiary alcohols Vinylogous acids Acyloin Alcohol Aliphatic homomonocyclic compound Cyclohexenone Enol Hydrocarbon derivative M-benzoquinone Organic oxide Tertiary alcohol Vinylogous acid logp 2.58 ALOGPS logs -3.72 ALOGPS solubility 6.85e-02 g/l ALOGPS logp 4.52 ChemAxon pka_strongest_acidic 2.38 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 2,5-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dione ChemAxon average_mass 362.4599 ChemAxon mono_mass 362.20932407 ChemAxon smiles CCC(C)C(=O)C1=C(O)C(CC=C(C)C)C(=O)C(O)(CC=C(C)C)C1=O ChemAxon formula C21H30O5 ChemAxon inchi InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-15,23,26H,7,9,11H2,1-6H3 ChemAxon inchikey VISQWZWNDCYFMY-UHFFFAOYSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 104.31 ChemAxon polarizability 40.58 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23800 Specdb::CMs 41774 Specdb::CMs 161477 Specdb::MsMs 79299 Specdb::MsMs 79300 Specdb::MsMs 79301 Specdb::MsMs 139857 Specdb::MsMs 139858 Specdb::MsMs 139859 Specdb::MsMs 3059053 Specdb::MsMs 3059054 Specdb::MsMs 3059055 Specdb::MsMs 3108567 Specdb::MsMs 3108568 Specdb::MsMs 3108569 HMDB30138 #<Reference:0x000055ce31e80b20> Alcoholic beverages Unknown generic Beer Type 2 specific 0.0 0.0 0.0 mg/100 g Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 bitter