1.0 2010-04-08 22:12:49 UTC 2015-07-20 23:35:07 UTC FDB017058 4,5-Dimethyl-2-heptyloxazole Not reported in nature C12H21NO 195.3012 195.162314299 2-heptyl-4,5-dimethyl-1,3-oxazole 2-heptyl-4,5-dimethyl-1,3-oxazole CCCCCCCC1=NC(C)=C(C)O1 InChI=1S/C12H21NO/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3 SXSHCHONEDOQKB-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 2,4,5-trisubstituted oxazoles Organic compounds Organoheterocyclic compounds Azoles Oxazoles Aromatic heteromonocyclic compounds Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Oxacyclic compounds 2,4,5-trisubstituted 1,3-oxazole Aromatic heteromonocyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle logp 4.73 ALOGPS logs -3.72 ALOGPS solubility 3.69e-02 g/l ALOGPS logp 3.29 ChemAxon pka_strongest_basic 1.8 ChemAxon iupac 2-heptyl-4,5-dimethyl-1,3-oxazole ChemAxon average_mass 195.3012 ChemAxon mono_mass 195.162314299 ChemAxon smiles CCCCCCCC1=NC(C)=C(C)O1 ChemAxon formula C12H21NO ChemAxon inchi InChI=1S/C12H21NO/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3 ChemAxon inchikey SXSHCHONEDOQKB-UHFFFAOYSA-N ChemAxon polar_surface_area 26.03 ChemAxon refractivity 58.58 ChemAxon polarizability 25.2 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7782 Specdb::MsIr 7783 Specdb::CMs 17270 Specdb::CMs 135342 Specdb::CMs 143076 Specdb::MsMs 49722 Specdb::MsMs 49723 Specdb::MsMs 49724 Specdb::MsMs 137544 Specdb::MsMs 137545 Specdb::MsMs 137546 Specdb::MsMs 2443030 Specdb::MsMs 2443031 Specdb::MsMs 2443032 Specdb::MsMs 2519711 Specdb::MsMs 2519712 Specdb::MsMs 2519713 HMDB37902 #<Reference:0x000055ce3219f6d0>