1.0 2020-03-10 17:01:08 UTC 2020-04-22 18:56:02 UTC BMDB0096096 BMDB96096 beta-Damascenone (2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one (e)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one (e)-beta-Damascenone beta-(e)-Damascenone Damascenone trans-beta-Damascenone trans-Damascenone (e)-b-Damascenone (e)-Β-damascenone b-(e)-Damascenone Β-(e)-damascenone trans-b-Damascenone trans-Β-damascenone b-Damascenone Β-damascenone 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one C13H18O 190.286 190.1357652 (2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one damascenone 23726-93-4 C\C=C\C(=O)C1=C(C)C=CCC1(C)C InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+ POIARNZEYGURDG-FNORWQNLSA-N belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Enones Acryloyl compounds Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Aliphatic homomonocyclic compound Enone Hydrocarbon derivative Ketone Organic oxide Aliphatic homomonocyclic compounds C40 isoprenoids (tetraterpenes) apo carotenoid monoterpenoid cyclic monoterpene ketone enone logp 4.02 ALOGPS logs -3.00 ALOGPS logp 3.68 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one ChemAxon average_mass 190.286 ChemAxon mono_mass 190.1357652 ChemAxon smiles C\C=C\C(=O)C1=C(C)C=CCC1(C)C ChemAxon formula C13H18O ChemAxon inchi InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+ ChemAxon inchikey POIARNZEYGURDG-FNORWQNLSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 63.02 ChemAxon polarizability 22.61 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 2387 Specdb::CMs 136001 Specdb::CMs 137682 Specdb::CMs 143735 Specdb::CMs 145416 Specdb::MsIr 2954 Specdb::MsIr 2955 Specdb::MsMs 56811 Specdb::MsMs 56812 Specdb::MsMs 56813 Specdb::MsMs 112338 Specdb::MsMs 112339 Specdb::MsMs 112340 Specdb::MsMs 2261437 Specdb::MsMs 2261438 Specdb::MsMs 2261439 Specdb::MsMs 2822957 Specdb::MsMs 2822958 Specdb::MsMs 2822959 FDB015480 4517997 5366074 67251 C00035536 Damascenone