1.0 2010-04-08 22:14:05 UTC 2019-11-26 03:17:00 UTC FDB019033 2,3-Dihydroxy-2,4-cyclopentadien-1-one Constituent of the seeds of Trifolium repens (white clover). 2,3-Dihydroxy-2,4-cyclopentadien-1-one is found in tea, herbs and spices, and pulses. C5H4O3 112.0835 112.016043994 2,3-dihydroxycyclopenta-2,4-dien-1-one 2,3-dihydroxycyclopenta-2,4-dien-1-one 124902-00-7 OC1=C(O)C(=O)C=C1 InChI=1S/C5H4O3/c6-3-1-2-4(7)5(3)8/h1-2H,(H2,6,7,8) RUOZZXHSVNXNKB-UHFFFAOYSA-N belongs to the class of organic compounds known as vinylogous acids. These are organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. Vinylogous acids Organic compounds Organic acids and derivatives Vinylogous acids Aliphatic homomonocyclic compounds Cyclic ketones Enediols Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Enediol Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Vinylogous acid logp -0.93 ALOGPS logs 0.20 ALOGPS solubility 1.77e+02 g/l ALOGPS melting_point Mp 208° dec. logp -0.15 ChemAxon pka_strongest_acidic 7.79 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 2,3-dihydroxycyclopenta-2,4-dien-1-one ChemAxon average_mass 112.0835 ChemAxon mono_mass 112.016043994 ChemAxon smiles OC1=C(O)C(=O)C=C1 ChemAxon formula C5H4O3 ChemAxon inchi InChI=1S/C5H4O3/c6-3-1-2-4(7)5(3)8/h1-2H,(H2,6,7,8) ChemAxon inchikey RUOZZXHSVNXNKB-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 29.69 ChemAxon polarizability 9.72 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14074 Specdb::CMs 46405 Specdb::CMs 171053 Specdb::MsIr 8162 Specdb::MsIr 8163 Specdb::MsIr 8164 Specdb::MsMs 92544 Specdb::MsMs 92545 Specdb::MsMs 92546 Specdb::MsMs 156189 Specdb::MsMs 156190 Specdb::MsMs 156191 Specdb::MsMs 2302710 Specdb::MsMs 2302711 Specdb::MsMs 2302712 Specdb::MsMs 3066893 Specdb::MsMs 3066894 Specdb::MsMs 3066895 Specdb::NmrOneD 33122 Specdb::NmrOneD 33123 Specdb::NmrOneD 33124 Specdb::NmrOneD 33125 Specdb::NmrOneD 33126 Specdb::NmrOneD 33127 Specdb::NmrOneD 33128 Specdb::NmrOneD 33129 Specdb::NmrOneD 33130 Specdb::NmrOneD 33131 Specdb::NmrOneD 33132 Specdb::NmrOneD 33133 Specdb::NmrOneD 33134 Specdb::NmrOneD 33135 Specdb::NmrOneD 33136 Specdb::NmrOneD 33137 Specdb::NmrOneD 33138 Specdb::NmrOneD 33139 Specdb::NmrOneD 33140 Specdb::NmrOneD 33141 HMDB39437 #<Reference:0x000055ce32094718> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Pulses Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442