1.0 2016-09-30 22:30:12 UTC 2020-04-22 15:03:26 UTC BMDB0000408 BMDB00408 2-Methyl-3-ketovaleric acid 2-Methyl-3-oxo-pentanoic acid 2-Methyl-3-oxovaleric acid beta-Ketoisocaproic acid 2-Methyl-3-oxo-pentanoate 2-Methyl-3-oxovalerate b-Ketoisocaproate b-Ketoisocaproic acid beta-Ketoisocaproate Β-ketoisocaproate Β-ketoisocaproic acid 2-Methyl-3-ketovalerate C6H10O3 130.1418 130.062994186 2-methyl-3-oxopentanoic acid 2-methyl-3-oxovaleric acid 14925-93-0 CCC(=O)C(C)C(O)=O InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9) QTLYPQZWYOHATR-UHFFFAOYSA-N belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Short-chain keto acids and derivatives 1,3-dicarbonyl compounds Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acids Hydrocarbon derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Beta-hydroxy ketone Beta-keto acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acyl Hydrocarbon derivative Ketone Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Short-chain keto acid Aliphatic acyclic compounds 3-oxo monocarboxylic acid Solid water_solubility 30 mg/mL logp 0.72 ALOGPS logs -0.33 ALOGPS logp 1.24 ChemAxon pka_strongest_acidic 4.32 ChemAxon pka_strongest_basic -7.6 ChemAxon iupac 2-methyl-3-oxopentanoic acid ChemAxon average_mass 130.1418 ChemAxon mono_mass 130.062994186 ChemAxon smiles CCC(=O)C(C)C(O)=O ChemAxon formula C6H10O3 ChemAxon inchi InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9) ChemAxon inchikey QTLYPQZWYOHATR-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 31.74 ChemAxon polarizability 12.95 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 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::CMs 10513 Specdb::CMs 37508 Specdb::CMs 156471 Specdb::CMs 1060831 Specdb::CMs 1060833 Specdb::CMs 1060835 Specdb::CMs 1060836 Specdb::CMs 1060838 Specdb::NmrOneD 1359 Specdb::NmrOneD 143750 Specdb::NmrOneD 143751 Specdb::NmrOneD 143752 Specdb::NmrOneD 143753 Specdb::NmrOneD 143754 Specdb::NmrOneD 143755 Specdb::NmrOneD 143756 Specdb::NmrOneD 143757 Specdb::NmrOneD 143758 Specdb::NmrOneD 143759 Specdb::NmrOneD 143760 Specdb::NmrOneD 143761 Specdb::NmrOneD 143762 Specdb::NmrOneD 143763 Specdb::NmrOneD 143764 Specdb::NmrOneD 143765 Specdb::NmrOneD 143766 Specdb::NmrOneD 143767 Specdb::NmrOneD 143768 Specdb::NmrOneD 143769 Specdb::MsMs 621 Specdb::MsMs 622 Specdb::MsMs 623 Specdb::MsMs 289168 Specdb::MsMs 289169 Specdb::MsMs 289170 Specdb::MsMs 328525 Specdb::MsMs 328526 Specdb::MsMs 328527 Specdb::MsMs 2405606 Specdb::MsMs 2405607 Specdb::MsMs 2405608 Specdb::MsMs 2529372 Specdb::MsMs 2529373 Specdb::MsMs 2529374 Specdb::MsIr 490 Specdb::MsIr 491 Specdb::MsIr 492 Specdb::NmrTwoD 1302 FDB022024 164251 86365 189028 C00052124 5397 Hirai, Yasuhiro; Aida, Takuzo; Inoue, Shohei. Artificial photosynthesis of b-ketocarboxylic acids from carbon dioxide and ketones via enolate complexes of aluminum porphyrin. , Journal of the American Chemical Society (1989), 111(8), 3062-3.