1.0 2010-04-08 22:09:47 UTC 2018-05-28 23:31:23 UTC FDB011721 Pandamarilactam 3gamma Alkaloid from Pandanus amaryllifolius. Food flavouring. Pandamarilactam 3y C13H17NO3 235.279 235.120843415 1-{4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}pyrrolidin-2-one 1-{4-[(2E)-4-methyl-5-oxofuran-2-ylidene]butyl}pyrrolidin-2-one 189179-33-7 CC1=C\C(OC1=O)=C/CCCN1CCCC1=O InChI=1S/C13H17NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h5,9H,2-4,6-8H2,1H3/b11-5+ AEEIFNXEUWFZED-VZUCSPMQSA-N belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Butenolides Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Aliphatic heteromonocyclic compounds Azacyclic compounds Carbonyl compounds Enoate esters Enol esters Hydrocarbon derivatives Lactams Lactones Monocarboxylic acids and derivatives N-alkylpyrrolidines Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyrrolidine-2-ones Tertiary carboxylic acid amides 2-furanone 2-pyrrolidone Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Carboxylic acid ester Enoate ester Enol ester Hydrocarbon derivative Lactam Lactone Monocarboxylic acid or derivatives N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyrrolidine Pyrrolidone Tertiary carboxylic acid amide logp 1.91 ALOGPS logs -1.60 ALOGPS solubility 5.90e+00 g/l ALOGPS logp 1.15 ChemAxon pka_strongest_basic -0.53 ChemAxon iupac 1-{4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}pyrrolidin-2-one ChemAxon average_mass 235.279 ChemAxon mono_mass 235.120843415 ChemAxon smiles CC1=C\C(OC1=O)=C/CCCN1CCCC1=O ChemAxon formula C13H17NO3 ChemAxon inchi InChI=1S/C13H17NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h5,9H,2-4,6-8H2,1H3/b11-5+ ChemAxon inchikey AEEIFNXEUWFZED-VZUCSPMQSA-N ChemAxon polar_surface_area 46.61 ChemAxon refractivity 66.06 ChemAxon polarizability 25.43 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22967 Specdb::CMs 170956 Specdb::MsMs 53790 Specdb::MsMs 53791 Specdb::MsMs 53792 Specdb::MsMs 161832 Specdb::MsMs 161833 Specdb::MsMs 161834 Specdb::MsMs 2406272 Specdb::MsMs 2406273 Specdb::MsMs 2406274 Specdb::MsMs 2529972 Specdb::MsMs 2529973 Specdb::MsMs 2529974 Specdb::NmrOneD 121038 Specdb::NmrOneD 121039 Specdb::NmrOneD 121040 Specdb::NmrOneD 121041 Specdb::NmrOneD 121042 Specdb::NmrOneD 121043 Specdb::NmrOneD 121044 Specdb::NmrOneD 121045 Specdb::NmrOneD 121046 Specdb::NmrOneD 121047 Specdb::NmrOneD 121048 Specdb::NmrOneD 121049 Specdb::NmrOneD 121050 Specdb::NmrOneD 121051 Specdb::NmrOneD 121052 Specdb::NmrOneD 121053 Specdb::NmrOneD 121054 Specdb::NmrOneD 121055 Specdb::NmrOneD 121056 Specdb::NmrOneD 121057 HMDB33610 #<Reference:0x000055ce31a4ea98>