1.0 2010-04-08 22:11:29 UTC 2025-11-19 00:49:47 UTC FDB014804 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone Constituent of Hypericum perforatum (St. John's Wort). 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone is found in tea, alcoholic beverages, and herbs and spices. C29H46O4 458.6731 458.33960996 methyl 4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate methyl 4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)C1=O InChI=1S/C29H46O4/c1-19(2)12-11-16-28(9)23(14-13-20(3)4)18-29(27(32)33-10,17-15-21(5)6)26(31)24(28)25(30)22(7)8/h12-13,15,22-24H,11,14,16-18H2,1-10H3 QVUJYADKXQKJHK-UHFFFAOYSA-N belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Monocyclic monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic homomonocyclic compounds Beta-diketones Cyclic ketones Fatty acid esters Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides 1,3-dicarbonyl compound 1,3-diketone Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Methyl ester Monocarboxylic acid or derivatives Monocyclic monoterpenoid Organic oxide Organic oxygen compound Organooxygen compound logp 6.12 ALOGPS logs -5.66 ALOGPS solubility 9.94e-04 g/l ALOGPS logp 8.2 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl 4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate ChemAxon average_mass 458.6731 ChemAxon mono_mass 458.33960996 ChemAxon smiles COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)C1=O ChemAxon formula C29H46O4 ChemAxon inchi InChI=1S/C29H46O4/c1-19(2)12-11-16-28(9)23(14-13-20(3)4)18-29(27(32)33-10,17-15-21(5)6)26(31)24(28)25(30)22(7)8/h12-13,15,22-24H,11,14,16-18H2,1-10H3 ChemAxon inchikey QVUJYADKXQKJHK-UHFFFAOYSA-N ChemAxon polar_surface_area 60.44 ChemAxon refractivity 138.63 ChemAxon polarizability 55.23 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12445 Specdb::CMs 162021 Specdb::MsMs 8645 Specdb::MsMs 8646 Specdb::MsMs 8647 Specdb::MsMs 15317 Specdb::MsMs 15318 Specdb::MsMs 15319 Specdb::MsMs 3057401 Specdb::MsMs 3057402 Specdb::MsMs 3057403 Specdb::MsMs 3113828 Specdb::MsMs 3113829 Specdb::MsMs 3113830 HMDB35995 #<Reference:0x000055ce316397c8> Alcoholic beverages Unknown generic Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442