1.0 2010-04-08 22:11:47 UTC 2019-11-26 03:11:27 UTC FDB015330 Rotundone Constituent of the essential oil of Cyperus rotundus (nutgrass). Rotundone is found in root vegetables. Rotundone C15H22O 218.34 218.167065328 3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulen-1-one 3,8-dimethyl-5-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-azulen-1-one 18374-76-0 CC1CC(=O)C2=C1CC(CCC2C)C(C)=C InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3 NUWMTBMCSQWPDG-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Hydrocarbon derivatives Ketones Organic oxides Aliphatic homopolycyclic compound Carbonyl group Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 4.04 ALOGPS logs -3.29 ALOGPS solubility 1.11e-01 g/l ALOGPS logp 3.8 ChemAxon pka_strongest_basic -5 ChemAxon iupac 3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulen-1-one ChemAxon average_mass 218.34 ChemAxon mono_mass 218.167065328 ChemAxon smiles CC1CC(=O)C2=C1CC(CCC2C)C(C)=C ChemAxon formula C15H22O ChemAxon inchi InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3 ChemAxon inchikey NUWMTBMCSQWPDG-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 67.95 ChemAxon polarizability 26.54 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 6018 Specdb::CMs 134878 Specdb::CMs 142612 Specdb::MsMs 88965 Specdb::MsMs 88966 Specdb::MsMs 88967 Specdb::MsMs 151794 Specdb::MsMs 151795 Specdb::MsMs 151796 Specdb::MsMs 2664706 Specdb::MsMs 2664707 Specdb::MsMs 2664708 Specdb::MsMs 3017934 Specdb::MsMs 3017935 Specdb::MsMs 3017936 HMDB36443 #<Reference:0x000055ce32272300> Grape wine Type 2 specific Pepper Type 1 specific Capsicum annuum 4072 Root vegetables Unknown generic