1.0 2016-10-03 18:34:39 UTC 2020-04-22 15:49:11 UTC BMDB0012233 BMDB12233 Glutarate semialdehyde 2-Formylethylacetic acid 4-Formylbutyric acid 5-oxo-Valeriansaeure 5-oxo-Valeric acid 5-Oxopentanoate 5-Oxovaleric acid 2-Formylethylacetate 4-Formylbutyrate 5-oxo-Valerate 5-Oxopentanoic acid 5-Oxovalerate Glutaric acid semialdehyde 5-oxo-Pentanoate 5-oxo-Pentanoic acid Glutarate semialdehyde C5H8O3 116.1152 116.047344122 5-oxopentanoic acid 5-oxopentanoic acid 5746-02-1 OC(=O)CCCC=O InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8) VBKPPDYGFUZOAJ-UHFFFAOYSA-N belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Straight chain fatty acids Alpha-hydrogen aldehydes Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aldehyde Aliphatic acyclic compound Alpha-hydrogen aldehyde Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Straight chain fatty acid Aliphatic acyclic compounds Oxo fatty acids aldehydic acid omega-oxo fatty acid oxopentanoic acid Solid logp -0.07 ALOGPS logs -0.05 ALOGPS logp -0.11 ChemAxon pka_strongest_acidic 4.33 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac 5-oxopentanoic acid ChemAxon average_mass 116.1152 ChemAxon mono_mass 116.047344122 ChemAxon smiles OC(=O)CCCC=O ChemAxon formula C5H8O3 ChemAxon inchi InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8) ChemAxon inchikey VBKPPDYGFUZOAJ-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 27.21 ChemAxon polarizability 11.26 ChemAxon rotatable_bond_count 4 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 17718 Specdb::CMs 39877 Specdb::CMs 156344 Specdb::MsMs 305221 Specdb::MsMs 305222 Specdb::MsMs 305223 Specdb::MsMs 348580 Specdb::MsMs 348581 Specdb::MsMs 348582 Specdb::MsMs 2412601 Specdb::MsMs 2412602 Specdb::MsMs 2412603 Specdb::MsMs 2549688 Specdb::MsMs 2549689 Specdb::MsMs 2549690 Specdb::MsIr 2717 Specdb::MsIr 2718 Specdb::MsIr 2719 Specdb::NmrOneD 11642 Specdb::NmrOneD 11643 Specdb::NmrOneD 11644 Specdb::NmrOneD 11645 Specdb::NmrOneD 11646 Specdb::NmrOneD 11647 Specdb::NmrOneD 11648 Specdb::NmrOneD 11649 Specdb::NmrOneD 11650 Specdb::NmrOneD 11651 Specdb::NmrOneD 11652 Specdb::NmrOneD 11653 Specdb::NmrOneD 11654 Specdb::NmrOneD 11655 Specdb::NmrOneD 11656 Specdb::NmrOneD 11657 Specdb::NmrOneD 11658 Specdb::NmrOneD 11659 Specdb::NmrOneD 11660 Specdb::NmrOneD 11661 FDB028876 388989 C03273 39153 439963 CPD-654