1.0 2010-04-08 22:15:43 UTC 2018-05-29 01:51:26 UTC FDB021467 (S)-Neolyratyl acetate Constituent of Artemisia vulgaris (mugwort) (S)-5-Methyl-2-methylene-3-vinyl-4-hexen-1-yl acetate (S)-Neolyratyl acetate C12H18O2 194.2701 194.13067982 3-ethenyl-5-methyl-2-methylidenehex-4-en-1-yl acetate 3-ethenyl-5-methyl-2-methylidenehex-4-en-1-yl acetate 79507-87-2 CC(C)=CC(C=C)C(=C)COC(C)=O InChI=1S/C12H18O2/c1-6-12(7-9(2)3)10(4)8-14-11(5)13/h6-7,12H,1,4,8H2,2-3,5H3 OMXMXPLKVRQEIQ-UHFFFAOYSA-N belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Carboxylic acid esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic acyclic compounds Carbonyl compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 3.35 ALOGPS logs -3.22 ALOGPS solubility 1.18e-01 g/l ALOGPS logp 2.54 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-ethenyl-5-methyl-2-methylidenehex-4-en-1-yl acetate ChemAxon average_mass 194.2701 ChemAxon mono_mass 194.13067982 ChemAxon smiles CC(C)=CC(C=C)C(=C)COC(C)=O ChemAxon formula C12H18O2 ChemAxon inchi InChI=1S/C12H18O2/c1-6-12(7-9(2)3)10(4)8-14-11(5)13/h6-7,12H,1,4,8H2,2-3,5H3 ChemAxon inchikey OMXMXPLKVRQEIQ-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 59.25 ChemAxon polarizability 22.42 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9490 Specdb::CMs 155577 Specdb::MsIr 9274 Specdb::MsIr 9275 Specdb::MsMs 286936 Specdb::MsMs 286937 Specdb::MsMs 286938 Specdb::MsMs 325672 Specdb::MsMs 325673 Specdb::MsMs 325674 Specdb::MsMs 2782051 Specdb::MsMs 2782052 Specdb::MsMs 2782053 Specdb::MsMs 2927209 Specdb::MsMs 2927210 Specdb::MsMs 2927211 HMDB41497 #<Reference:0x000055ce326ba728>