1.0 2010-04-08 22:11:04 UTC 2019-11-26 03:09:30 UTC FDB014090 (4alpha,5alpha)-11-Eremophilene-2,9-dione Constituent of grapefruit (Citrus paradisi) juice. (4alpha,5alpha)-11-Eremophilene-2,9-dione is found in citrus. C15H22O2 234.334 234.161979948 4a,5-dimethyl-3-(prop-1-en-2-yl)-decahydronaphthalene-1,7-dione 4a,5-dimethyl-3-(prop-1-en-2-yl)-hexahydro-2H-naphthalene-1,7-dione CC1CC(=O)CC2C(=O)CC(CC12C)C(C)=C InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-11,13H,1,5-8H2,2-4H3 FFYAYKVAOOBUBP-UHFFFAOYSA-N belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Cyclic ketones Hydrocarbon derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Eremophilane sesquiterpenoid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound logp 1.88 ALOGPS logs -3.30 ALOGPS solubility 1.18e-01 g/l ALOGPS melting_point Mp 60-61° logp 2.82 ChemAxon pka_strongest_acidic 17.73 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 4a,5-dimethyl-3-(prop-1-en-2-yl)-decahydronaphthalene-1,7-dione ChemAxon average_mass 234.334 ChemAxon mono_mass 234.161979948 ChemAxon smiles CC1CC(=O)CC2C(=O)CC(CC12C)C(C)=C ChemAxon formula C15H22O2 ChemAxon inchi InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-11,13H,1,5-8H2,2-4H3 ChemAxon inchikey FFYAYKVAOOBUBP-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 67.91 ChemAxon polarizability 26.89 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23724 Specdb::CMs 156795 Specdb::MsMs 55098 Specdb::MsMs 55099 Specdb::MsMs 55100 Specdb::MsMs 157677 Specdb::MsMs 157678 Specdb::MsMs 157679 Specdb::MsMs 2676331 Specdb::MsMs 2676332 Specdb::MsMs 2676333 Specdb::MsMs 3029438 Specdb::MsMs 3029439 Specdb::MsMs 3029440 HMDB35413 #<Reference:0x000055ce335639c8> Citrus Unknown generic