1.0 2016-09-30 23:08:37 UTC 2020-04-22 15:13:32 UTC BMDB0004226 BMDB04226 N4-Acetylaminobutanal 4-(Acetylamino)butanal N-Acetyl-4-aminobutanal 4-Acetamidobutanal N4-Acetylaminobutanal C6H11NO2 129.157 129.078978601 N-(4-oxobutyl)acetamide N4-acetylaminobutanal CC(=O)NCCCC=O InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) DDSLGZOYEPKPSJ-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alpha-hydrogen aldehydes Acetamides Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Acetamide Aliphatic acyclic compound Alpha-hydrogen aldehyde Carboxamide group Carboxylic acid derivative Hydrocarbon derivative Organic nitrogen compound Organic oxide Organonitrogen compound Organopnictogen compound Secondary carboxylic acid amide Aliphatic acyclic compounds a small molecule alpha-CH2-containing aldehyde monocarboxylic acid amide Solid logp -0.266 logp -0.27 ALOGPS logs -0.66 ALOGPS logp -0.96 ChemAxon pka_strongest_acidic 14.67 ChemAxon pka_strongest_basic -0.63 ChemAxon iupac N-(4-oxobutyl)acetamide ChemAxon average_mass 129.157 ChemAxon mono_mass 129.078978601 ChemAxon smiles CC(=O)NCCCC=O ChemAxon formula C6H11NO2 ChemAxon inchi InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) ChemAxon inchikey DDSLGZOYEPKPSJ-UHFFFAOYSA-N ChemAxon polar_surface_area 46.17 ChemAxon refractivity 33.98 ChemAxon polarizability 13.88 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 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 2170 Specdb::MsIr 2171 Specdb::MsIr 2172 Specdb::CMs 3219 Specdb::CMs 167760 Specdb::MsMs 179700 Specdb::MsMs 179701 Specdb::MsMs 179702 Specdb::MsMs 182034 Specdb::MsMs 182035 Specdb::MsMs 182036 Specdb::MsMs 2439649 Specdb::MsMs 2439650 Specdb::MsMs 2439651 Specdb::MsMs 2523003 Specdb::MsMs 2523004 Specdb::MsMs 2523005 Specdb::NmrOneD 47962 Specdb::NmrOneD 47963 Specdb::NmrOneD 47964 Specdb::NmrOneD 47965 Specdb::NmrOneD 47966 Specdb::NmrOneD 47967 Specdb::NmrOneD 47968 Specdb::NmrOneD 47969 Specdb::NmrOneD 47970 Specdb::NmrOneD 47971 Specdb::NmrOneD 47972 Specdb::NmrOneD 47973 Specdb::NmrOneD 47974 Specdb::NmrOneD 47975 Specdb::NmrOneD 47976 Specdb::NmrOneD 47977 Specdb::NmrOneD 47978 Specdb::NmrOneD 47979 Specdb::NmrOneD 47980 Specdb::NmrOneD 47981 FDB023339 440850 389692 C05936 7386 1445987