8063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 3 4 7 8 5 9 10 6 11 12 13 14 15 16 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6.3301 3.732 2.866 4.5981 2 5.4641 3.3335 4.1306 3.2646 2.4675 4.9966 4.1996 1.69 1.4631 2.31 5.4641 0.56 0.06 0.56 0.56 0.06 0.06 -0.4149 -0.4149 1.035 1.035 1.035 1.035 0.5969 -0.25 -0.4769 -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 32.9 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020200000000000800081080000000000000000000010000000000120000000000000000000000000800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 valeraldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HGBOYTHUEUWSSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.073164938 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H10O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC=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 86.073164938 6 0 0 0 0 0 0 0 1 -1