1.0 2010-04-08 22:15:34 UTC 2018-05-29 01:50:18 UTC FDB021252 5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone Production by Fusarium equiseti 5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone C15H17NO4 275.2998 275.115758037 5-amino-6-[(2E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one 5-amino-6-[(2E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-1-benzopyran-4-one 162287-97-0 CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)\C=C\CO)=C2N InChI=1S/C15H17NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h3-6,17H,7-8,16H2,1-2H3/b4-3+ FQWVFPQMOJOLSZ-ONEGZZNKSA-N belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 2,2-dimethyl-1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds Acryloyl compounds Alkyl aryl ethers Aryl alkyl ketones Benzenoids Chromones Enones Hydrocarbon derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Primary alcohols Primary amines Vinylogous amides 2,2-dimethyl-1-benzopyran Acryloyl-group Alcohol Alkyl aryl ether Alpha,beta-unsaturated ketone Amine Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Chromone Enone Ether Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Primary alcohol Primary amine Vinylogous amide logp 2.24 ALOGPS logs -3.20 ALOGPS solubility 1.75e-01 g/l ALOGPS logp 1.9 ChemAxon pka_strongest_acidic 14.86 ChemAxon pka_strongest_basic 0.63 ChemAxon iupac 5-amino-6-[(2E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon average_mass 275.2998 ChemAxon mono_mass 275.115758037 ChemAxon smiles CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)\C=C\CO)=C2N ChemAxon formula C15H17NO4 ChemAxon inchi InChI=1S/C15H17NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h3-6,17H,7-8,16H2,1-2H3/b4-3+ ChemAxon inchikey FQWVFPQMOJOLSZ-ONEGZZNKSA-N ChemAxon polar_surface_area 89.62 ChemAxon refractivity 77.32 ChemAxon polarizability 29.47 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 320128 Specdb::MsMs 320129 Specdb::MsMs 320130 Specdb::MsMs 367447 Specdb::MsMs 367448 Specdb::MsMs 367449 Specdb::MsMs 3044440 Specdb::MsMs 3044441 Specdb::MsMs 3044442 Specdb::MsMs 3098968 Specdb::MsMs 3098969 Specdb::MsMs 3098970 Specdb::CMs 24471 Specdb::CMs 47261 Specdb::CMs 171812 HMDB41329 #<Reference:0x000055ce304434b0>