1.0 2010-04-08 22:09:40 UTC 2018-05-28 23:30:34 UTC FDB011488 Retrofractamide D Alkaloid from Piper retrofractum (Javanese long pepper). C21H27NO3 341.444 341.199093735 (2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide (2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide 96386-34-4 CC(C)CNC(=O)\C=C\C=C\CCC\C=C\C1=CC2=C(OCO2)C=C1 InChI=1S/C21H27NO3/c1-17(2)15-22-21(23)11-9-7-5-3-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h5,7-14,17H,3-4,6,15-16H2,1-2H3,(H,22,23)/b7-5+,10-8+,11-9+ QVKVGYVXAAXMSX-HJHGIKLDSA-N belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Benzodioxoles Organic compounds Organoheterocyclic compounds Benzodioxoles Aromatic heteropolycyclic compounds Acetals Carbonyl compounds Hydrocarbon derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides Styrenes Acetal Aromatic heteropolycyclic compound Benzenoid Benzodioxole Carbonyl group Carboxamide group Carboxylic acid derivative Hydrocarbon derivative N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Secondary carboxylic acid amide Styrene logp 5.10 ALOGPS logs -5.54 ALOGPS solubility 9.82e-04 g/l ALOGPS melting_point Mp 118-120° logp 4.81 ChemAxon pka_strongest_acidic 16.38 ChemAxon pka_strongest_basic 2.25 ChemAxon iupac (2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide ChemAxon average_mass 341.444 ChemAxon mono_mass 341.199093735 ChemAxon smiles CC(C)CNC(=O)\C=C\C=C\CCC\C=C\C1=CC2=C(OCO2)C=C1 ChemAxon formula C21H27NO3 ChemAxon inchi InChI=1S/C21H27NO3/c1-17(2)15-22-21(23)11-9-7-5-3-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h5,7-14,17H,3-4,6,15-16H2,1-2H3,(H,22,23)/b7-5+,10-8+,11-9+ ChemAxon inchikey QVKVGYVXAAXMSX-HJHGIKLDSA-N ChemAxon polar_surface_area 47.56 ChemAxon refractivity 103.73 ChemAxon polarizability 40.18 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10452 Specdb::CMs 172132 Specdb::MsMs 92346 Specdb::MsMs 92347 Specdb::MsMs 92348 Specdb::MsMs 155940 Specdb::MsMs 155941 Specdb::MsMs 155942 Specdb::MsMs 2461645 Specdb::MsMs 2461646 Specdb::MsMs 2461647 Specdb::MsMs 2477837 Specdb::MsMs 2477838 Specdb::MsMs 2477839 HMDB33450 #<Reference:0x000055ce3197cca0>