1.0 2016-10-03 18:34:47 UTC 2020-04-22 15:49:14 UTC BMDB0012241 BMDB12241 Isopropylmaleate 2-Isopropylmaleate beta-Isopropylmaleate 2-Isopropylmaleic acid b-Isopropylmaleate b-Isopropylmaleic acid beta-Isopropylmaleic acid Β-isopropylmaleate Β-isopropylmaleic acid Isopropylmaleate Isopropylmaleic acid (2Z)-2-(1-Methylethyl)-2-butenedioic acid C7H10O4 158.1519 158.057908808 (2Z)-2-(propan-2-yl)but-2-enedioic acid 2-isopropylmaleic acid 44976-69-4 CC(C)C(=C\C(O)=O)\C(O)=O InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3- NJMGRJLQRLFQQX-HYXAFXHYSA-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 Unsaturated fatty acids 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 Unsaturated fatty acid Aliphatic acyclic compounds dicarboxylic acid Solid logp 1.05 ALOGPS logs -1.64 ALOGPS logp 1.09 ChemAxon pka_strongest_acidic 2.79 ChemAxon iupac (2Z)-2-(propan-2-yl)but-2-enedioic acid ChemAxon average_mass 158.1519 ChemAxon mono_mass 158.057908808 ChemAxon smiles CC(C)C(=C\C(O)=O)\C(O)=O ChemAxon formula C7H10O4 ChemAxon inchi InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3- ChemAxon inchikey NJMGRJLQRLFQQX-HYXAFXHYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 38.11 ChemAxon polarizability 15.11 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::MsMs 29228 Specdb::MsMs 29229 Specdb::MsMs 29230 Specdb::MsMs 35786 Specdb::MsMs 35787 Specdb::MsMs 35788 Specdb::MsMs 2702188 Specdb::MsMs 2702189 Specdb::MsMs 2702190 Specdb::MsMs 3006788 Specdb::MsMs 3006789 Specdb::MsMs 3006790 Specdb::NmrOneD 96538 Specdb::NmrOneD 96539 Specdb::NmrOneD 96540 Specdb::NmrOneD 96541 Specdb::NmrOneD 96542 Specdb::NmrOneD 96543 Specdb::NmrOneD 96544 Specdb::NmrOneD 96545 Specdb::NmrOneD 96546 Specdb::NmrOneD 96547 Specdb::NmrOneD 96548 Specdb::NmrOneD 96549 Specdb::NmrOneD 96550 Specdb::NmrOneD 96551 Specdb::NmrOneD 96552 Specdb::NmrOneD 96553 Specdb::NmrOneD 96554 Specdb::NmrOneD 96555 Specdb::NmrOneD 96556 Specdb::NmrOneD 96557 Specdb::CMs 3149 Specdb::CMs 39880 Specdb::CMs 156325 Specdb::MsIr 2723 Specdb::MsIr 2724 Specdb::MsIr 2725 FDB028883 4444164 5280533 C02631 17275 CPD-9451 Isopropylmalic_acid