4589192 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 41 42 43 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 42 18 43 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 14 35 36 37 15 38 16 39 17 40 17 41 18 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 1 2 1 1 1 1 1 1 2 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 4.5981 6.3301 3.732 3.732 4.5981 2.866 4.5981 2.866 5.4641 2 5.4641 2 4.5981 6.3301 4.5981 6.3301 5.4641 5.4641 3.52 3.1215 3.9441 4.3426 4.8101 5.2087 2.654 2.2554 4.386 3.9875 3.0781 3.4766 5.6762 6.0747 1.788 1.3894 1.38 2 2.62 4.0611 6.8671 4.0611 6.8671 4.5981 6.3301 4.94 4.94 -1.56 -2.56 -1.06 -3.06 -0.06 -4.06 0.44 -4.56 1.44 -5.56 1.94 1.94 2.94 2.94 3.44 4.44 -0.9774 -1.6677 -3.1426 -2.4523 -1.6426 -0.9523 -2.4774 -3.1677 0.5226 -0.1677 -4.6426 -3.9523 -0.1426 0.5477 -3.9774 -4.6677 -5.56 -6.18 -5.56 1.63 1.63 3.25 3.25 5.56 5.56 8 8 8 8 8 8 11 11 13 14 15 16 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 189 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E2703000000000000000000000000000000000000000300000000000000000010000281800000800000C008018003200800000008002204200000200002000000888000000880820228011108020002080000888070080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nonylphenyl)boronic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nonylphenyl)boronic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nonylphenyl)boronic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nonylphenyl)boronic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nonylphenyl)boronic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-nonylphenyl)boronic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H25BO2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h10-13,17-18H,2-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VONVJOGSLHAKOX-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.1947602 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H25BO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 B(C1=CC=C(C=C1)CCCCCCCCC)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 B(C1=CC=C(C=C1)CCCCCCCCC)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.1947602 18 0 0 0 0 0 0 0 1 -1