67296 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 6 6 6 6 6 6 6 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 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 9 10 10 11 11 11 12 13 13 14 14 15 15 16 12 40 3 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 13 33 34 35 14 15 36 16 37 16 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 2.5369 6.001 6.001 5.135 6.8671 5.135 6.8671 4.269 7.7331 4.269 7.7331 3.403 5.135 3.403 5.135 4.269 6.2131 6.6116 5.789 5.3905 4.923 4.5244 7.0791 7.4776 5.3471 5.7456 6.655 6.2565 4.0569 3.6584 7.9451 8.3437 8.3531 7.7331 7.1131 5.672 2.866 5.672 4.269 2 -2.5 0.5 1.5 0 2 -1 3 -1.5 3.5 -2.5 4.5 -3 -3 -4 -4 -4.5 -0.0826 0.6077 2.0826 1.3923 0.5826 -0.1077 1.4174 2.1077 -1.5826 -0.8923 3.5826 2.8923 -0.9174 -1.6077 2.9174 3.6077 4.5 5.12 4.5 -2.69 -4.31 -4.31 -5.12 -2.81 8 8 8 8 8 8 10 10 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 156 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0702000000000000000000000000000000000000000300000000000000000010000001A00000800000C0480980032068000020080022042000002000020200008880006088808262282111280700024C01108980780C0E00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nonylphenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nonylphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nonylphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nonylphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nonylphenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nonylphenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SNQQPOLDUKLAAF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.182715385 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H24O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC1=CC=CC=C1O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC1=CC=CC=C1O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 220.182715385 16 0 0 0 0 0 0 0 1 -1