1.0 2016-09-30 22:50:53 UTC 2020-05-05 18:40:17 UTC BMDB0002074 BMDB02074 2,2-Dimethylsuccinic acid 2,2-Dimethylsuccinate 2,2,-Dimethylsuccinate 2,2-Dimethyl succinate 2,2-Dimethyl succinic acid 2,2-Dimethylbutanedioate 2,2-Dimethylbutanedioic acid alpha,alpha-Dimethyl-succinate alpha,alpha-Dimethyl-succinic acid 2,2-Dimethyl-succinate 2,2-Dimethylsuccinic acid C6H10O4 146.1412 146.057908808 2,2-dimethylbutanedioic acid 2,2-dimethylsuccinic acid 597-43-3 CC(C)(CC(O)=O)C(O)=O InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10) GOHPTLYPQCTZSE-UHFFFAOYSA-N belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Methyl-branched fatty acid Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds Dicarboxylic acids alpha,omega-dicarboxylic acid Solid melting_point 140.5 °C water_solubility 70 mg/mL at 14 °C logp 0.41 ALOGPS logs -0.20 ALOGPS logp 0.7 ChemAxon pka_strongest_acidic 4.1 ChemAxon iupac 2,2-dimethylbutanedioic acid ChemAxon average_mass 146.1412 ChemAxon mono_mass 146.057908808 ChemAxon smiles CC(C)(CC(O)=O)C(O)=O ChemAxon formula C6H10O4 ChemAxon inchi InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10) ChemAxon inchikey GOHPTLYPQCTZSE-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 32.61 ChemAxon polarizability 13.75 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1787 Specdb::MsIr 1589 Specdb::MsIr 1590 Specdb::MsIr 1591 Specdb::CMs 1023 Specdb::CMs 26233 Specdb::CMs 31390 Specdb::CMs 32044 Specdb::CMs 38256 Specdb::CMs 169906 Specdb::NmrOneD 1847 Specdb::NmrOneD 109218 Specdb::NmrOneD 109219 Specdb::NmrOneD 109220 Specdb::NmrOneD 109221 Specdb::NmrOneD 109222 Specdb::NmrOneD 109223 Specdb::NmrOneD 109224 Specdb::NmrOneD 109225 Specdb::NmrOneD 109226 Specdb::NmrOneD 109227 Specdb::NmrOneD 109228 Specdb::NmrOneD 109229 Specdb::NmrOneD 109230 Specdb::NmrOneD 109231 Specdb::NmrOneD 109232 Specdb::NmrOneD 109233 Specdb::NmrOneD 109234 Specdb::NmrOneD 109235 Specdb::NmrOneD 109236 Specdb::NmrOneD 109237 Specdb::MsMs 1984 Specdb::MsMs 1985 Specdb::MsMs 1986 Specdb::MsMs 324133 Specdb::MsMs 324134 Specdb::MsMs 324135 Specdb::MsMs 372469 Specdb::MsMs 372470 Specdb::MsMs 372471 Specdb::MsMs 2261611 Specdb::MsMs 2261612 Specdb::MsMs 2261613 Specdb::MsMs 3077430 Specdb::MsMs 3077431 Specdb::MsMs 3077432 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 FDB022833 11209 86537 11701 6473