1.0 2016-09-30 23:10:33 UTC 2020-04-22 15:14:08 UTC BMDB0004810 BMDB04810 5C-aglycone 2-Methyl-3-(3'-carboxy-3'-methylpropyl)-1,4-naphthoquinone Vitamin K1 aglycone II Phylloquinone aglycone II 1,4-dihydro-a,3-Dimethyl-1,4-dioxo-2-naphthalenebutanoate 1,4-dihydro-a,3-Dimethyl-1,4-dioxo-2-naphthalenebutanoic acid 2-Methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone 2-Methyl-3-(3'-carboxybutyl)-1,4-naphthoquinone 2-Methyl-3-(3-carboxybutyl)-1,4-naphthoquinone 2-Methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoate C16H16O4 272.2958 272.104859 2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid 5c-aglycone 34927-45-2 CC(CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O)C(O)=O InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20) ALLYVKRLOHDVKI-UHFFFAOYSA-N belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Vitamin K compounds Aryl ketones Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Naphthoquinones Organic oxides Quinones Aromatic homopolycyclic compound Aryl ketone Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Naphthalene Naphthoquinone Organic oxide Organic oxygen compound Organooxygen compound Quinone Aromatic homopolycyclic compounds Solid logp 2.38 ALOGPS logs -3.61 ALOGPS logp 2.84 ChemAxon pka_strongest_acidic 3.91 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid ChemAxon average_mass 272.2958 ChemAxon mono_mass 272.104859 ChemAxon smiles CC(CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O)C(O)=O ChemAxon formula C16H16O4 ChemAxon inchi InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20) ChemAxon inchikey ALLYVKRLOHDVKI-UHFFFAOYSA-N ChemAxon polar_surface_area 71.44 ChemAxon refractivity 74.94 ChemAxon polarizability 28.59 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 24825 Specdb::CMs 38806 Specdb::CMs 172064 Specdb::MsMs 95985 Specdb::MsMs 95986 Specdb::MsMs 95987 Specdb::MsMs 160374 Specdb::MsMs 160375 Specdb::MsMs 160376 Specdb::MsMs 2690468 Specdb::MsMs 2690469 Specdb::MsMs 2690470 Specdb::MsMs 2988215 Specdb::MsMs 2988216 Specdb::MsMs 2988217 FDB023421 2339843 3082405 89486 7074