1.0 2012-01-13 17:26:29 UTC 2015-07-21 07:01:54 UTC FDB029926 Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate A polyphenol metabolite detected in biological fluids [PhenolExplorer] C12H16O5 240.2524 240.099773622 propan-2-yl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate CC(C)OC(=O)C(O)CC1=CC(O)=C(O)C=C1 InChI=1S/C12H16O5/c1-7(2)17-12(16)11(15)6-8-3-4-9(13)10(14)5-8/h3-5,7,11,13-15H,6H2,1-2H3 ZYFWDUKUSGLMGL-UHFFFAOYSA-N belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Catechols Organic compounds Benzenoids Phenols Benzenediols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol logp 1.10 ALOGPS logs -1.88 ALOGPS solubility 3.16e+00 g/l ALOGPS logp 1.5 ChemAxon pka_strongest_acidic 9.28 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac propan-2-yl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate ChemAxon average_mass 240.2524 ChemAxon mono_mass 240.099773622 ChemAxon smiles CC(C)OC(=O)C(O)CC1=CC(O)=C(O)C=C1 ChemAxon formula C12H16O5 ChemAxon inchi InChI=1S/C12H16O5/c1-7(2)17-12(16)11(15)6-8-3-4-9(13)10(14)5-8/h3-5,7,11,13-15H,6H2,1-2H3 ChemAxon inchikey ZYFWDUKUSGLMGL-UHFFFAOYSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 61.36 ChemAxon polarizability 24.71 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14556 Specdb::CMs 47533 Specdb::CMs 146718 Specdb::MsMs 298138 Specdb::MsMs 298139 Specdb::MsMs 298140 Specdb::MsMs 339856 Specdb::MsMs 339857 Specdb::MsMs 339858 Specdb::MsMs 2722914 Specdb::MsMs 2722915 Specdb::MsMs 2722916 Specdb::MsMs 2955243 Specdb::MsMs 2955244 Specdb::MsMs 2955245 Specdb::NmrOneD 49562 Specdb::NmrOneD 49563 Specdb::NmrOneD 49564 Specdb::NmrOneD 49565 Specdb::NmrOneD 49566 Specdb::NmrOneD 49567 Specdb::NmrOneD 49568 Specdb::NmrOneD 49569 Specdb::NmrOneD 49570 Specdb::NmrOneD 49571 Specdb::NmrOneD 49572 Specdb::NmrOneD 49573 Specdb::NmrOneD 49574 Specdb::NmrOneD 49575 Specdb::NmrOneD 49576 Specdb::NmrOneD 49577 Specdb::NmrOneD 49578 Specdb::NmrOneD 49579 Specdb::NmrOneD 49580 Specdb::NmrOneD 49581 HMDB41756 #<Reference:0x000055ce3074b1d0>