527 1 2 3 4 5 6 7 8 9 10 8 6 6 6 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 3 4 5 6 7 8 9 10 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 4.5981 2.866 2 3.732 2.4675 3.2646 2.31 1.4631 1.69 3.732 -0.56 -0.56 -0.06 -0.06 -1.035 -1.035 0.4769 0.25 -0.5969 0.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180402000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020200000000000800081080000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propionaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NBBJYMSMWIIQGU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 58.041864811 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 58.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 58.041864811 4 0 0 0 0 0 0 0 1 -1