1.0 2016-09-30 22:55:23 UTC 2020-04-22 15:11:01 UTC BMDB0002441 BMDB02441 3,3-Dimethylglutaric acid 3,3-Dimethylglutarate 3,3-Dimethylpentanedioate 3,3-Dimethylpentanedioic acid b,b-Dimethylglutarate b,b-Dimethylglutaric acid 3,3-Dimethyl-glutarate C7H12O4 160.1678 160.073558872 3,3-dimethylpentanedioic acid β,β-dimethylglutaric acid 4839-46-7 CC(C)(CC(O)=O)CC(O)=O InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11) DUHQIGLHYXLKAE-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 103.5 °C logp 0.63 ALOGPS logs -0.88 ALOGPS logp 0.63 ChemAxon pka_strongest_acidic 4.04 ChemAxon iupac 3,3-dimethylpentanedioic acid ChemAxon average_mass 160.1678 ChemAxon mono_mass 160.073558872 ChemAxon smiles CC(C)(CC(O)=O)CC(O)=O ChemAxon formula C7H12O4 ChemAxon inchi InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11) ChemAxon inchikey DUHQIGLHYXLKAE-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 37.16 ChemAxon polarizability 15.49 ChemAxon rotatable_bond_count 4 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::MsIr 1777 Specdb::MsIr 1778 Specdb::MsIr 1779 Specdb::CMs 18814 Specdb::CMs 38421 Specdb::CMs 171688 Specdb::MsMs 307810 Specdb::MsMs 307811 Specdb::MsMs 307812 Specdb::MsMs 351847 Specdb::MsMs 351848 Specdb::MsMs 351849 Specdb::MsMs 3052658 Specdb::MsMs 3052659 Specdb::MsMs 3052660 Specdb::MsMs 3113930 Specdb::MsMs 3113931 Specdb::MsMs 3113932 Specdb::NmrOneD 122458 Specdb::NmrOneD 122459 Specdb::NmrOneD 122460 Specdb::NmrOneD 122461 Specdb::NmrOneD 122462 Specdb::NmrOneD 122463 Specdb::NmrOneD 122464 Specdb::NmrOneD 122465 Specdb::NmrOneD 122466 Specdb::NmrOneD 122467 Specdb::NmrOneD 122468 Specdb::NmrOneD 122469 Specdb::NmrOneD 122470 Specdb::NmrOneD 122471 Specdb::NmrOneD 122472 Specdb::NmrOneD 122473 Specdb::NmrOneD 122474 Specdb::NmrOneD 122475 Specdb::NmrOneD 122476 Specdb::NmrOneD 122477 FDB023005 19739 20984 68502 6683 Lehky, Pavel; Franzen, Volker. 3,3-Dimethylglutaric acid. Eur. Pat. Appl. (1982), 9 pp.