454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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 6 7 7 7 8 8 8 9 9 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 22 23 24 25 2 1 1 1 1 1 1 1 1 1 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 17 18 19 20 21 22 23 24 25 2 6.3301 5.4641 7.1962 4.5981 8.0622 3.732 8.9282 2.866 6.7287 5.9316 5.0656 5.8626 6.7976 7.5947 4.9966 4.1996 8.4607 7.6636 3.3335 4.1306 8.6182 9.4651 9.2382 2.866 -0.56 -0.06 -0.56 -0.56 -0.06 -0.06 -0.56 -0.56 -0.06 0.4149 0.4149 -1.035 -1.035 -1.035 -1.035 0.4149 0.4149 0.4149 0.4149 -1.035 -1.035 -1.0969 -0.87 -0.0231 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 59.6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020200000000000800081080000000000000000000010000000000120000000000000000000000010888808000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 caprylaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NUJGJRNETVAIRJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.120115130 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H16O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC=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 2021.10.14 128.120115130 9 0 0 0 0 0 0 0 1 -1