1.0 2010-04-08 22:15:47 UTC 2018-05-29 01:51:56 UTC FDB021564 3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate Constituent of Artemisia vulgaris (mugwort) 3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate C12H18O3 210.2695 210.125594442 3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate 3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate 79507-89-4 CC(=O)OC(C)(C)C(C=C)C(=O)C(C)=C InChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3 VPMVJFOMTNSSGR-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. Alpha-branched alpha,beta-unsaturated ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Acryloyl compounds Carboxylic acid esters Enones Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Acryloyl-group Aliphatic acyclic compound Alpha-branched alpha,beta-unsaturated-ketone Carboxylic acid derivative Carboxylic acid ester Enone Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide logp 2.29 ALOGPS logs -3.03 ALOGPS solubility 1.95e-01 g/l ALOGPS logp 2.5 ChemAxon pka_strongest_acidic 16.23 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate ChemAxon average_mass 210.2695 ChemAxon mono_mass 210.125594442 ChemAxon smiles CC(=O)OC(C)(C)C(C=C)C(=O)C(C)=C ChemAxon formula C12H18O3 ChemAxon inchi InChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3 ChemAxon inchikey VPMVJFOMTNSSGR-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 59.03 ChemAxon polarizability 22.65 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9670 Specdb::CMs 172637 Specdb::MsIr 9314 Specdb::MsIr 9315 Specdb::MsMs 287353 Specdb::MsMs 287354 Specdb::MsMs 287355 Specdb::MsMs 326170 Specdb::MsMs 326171 Specdb::MsMs 326172 Specdb::MsMs 2685390 Specdb::MsMs 2685391 Specdb::MsMs 2685392 Specdb::MsMs 3023712 Specdb::MsMs 3023713 Specdb::MsMs 3023714 HMDB41573 #<Reference:0x000055ce3273c228>