70613994 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 20 66 20 4 5 33 34 7 35 36 11 37 38 8 9 39 40 12 41 42 10 43 44 13 45 46 14 47 48 15 49 50 16 51 52 17 53 54 18 55 56 19 57 58 17 59 60 20 61 62 63 64 65 22 23 25 24 26 27 67 28 68 29 69 30 70 31 71 32 72 31 73 32 74 75 76 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 16 12 59 17 13 60 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 0.5369 1.403 10.9292 10.0632 10.9292 5.7331 10.0632 4.8671 6.5991 4.001 11.7953 9.1972 7.4651 3.135 11.7953 9.1972 8.3312 2.269 12.6613 1.403 6.5991 6.5991 7.4651 5.7331 5.7331 7.4651 7.4651 5.7331 5.7331 7.4651 6.5991 6.5991 11.1413 11.5398 9.8512 9.4526 10.7172 10.3187 6.1316 5.3346 10.2753 10.6738 4.4685 5.2656 6.2006 6.9976 4.3996 3.6025 12.0073 12.4058 8.9851 8.5866 7.8637 7.0666 2.7365 3.5335 11.5832 11.1847 9.7341 8.3312 2.6675 1.8705 12.9713 13.1982 12.3513 0 8.0021 5.1962 5.1962 8.0021 8.0021 5.1962 5.1962 8.0021 6.5991 6.5991 1.5 0 4.5 4 5.5 1.5 3 1 1 1.5 6 2.5 1.5 1 7 1.5 1 1.5 7.5 1 12.6569 13.6569 12.1569 14.1569 12.1569 14.1569 11.1569 15.1569 11.1569 15.1569 10.6569 15.6569 3.9174 4.6077 4.5826 3.8923 6.0826 5.3923 1.975 1.975 2.4174 3.1077 0.5251 0.5251 0.5251 0.5251 1.975 1.975 5.4174 6.1077 3.0826 2.3923 1.975 1.975 0.5251 0.5251 7.5826 6.8923 1.19 0.38 1.975 1.975 6.9631 7.81 8.0369 1.19 12.4669 13.8469 12.4669 13.8469 10.8469 15.4669 10.8469 15.4669 10.0369 16.2769 8 8 8 8 8 8 8 8 8 8 8 8 21 21 22 22 23 24 25 26 27 28 29 30 23 25 24 26 27 28 29 30 31 32 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 334 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783000000000000000000000000000000000000000306000000000000000014000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 biphenyl;(Z)-octadec-9-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,1'-biphenyl;(Z)-9-octadecenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,1&apos;-biphenyl;(<I>Z</I>)-octadec-9-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,1'-biphenyl;(Z)-octadec-9-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,1'-biphenyl;(Z)-octadec-9-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 biphenyl;oleic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H34O2.C12H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-10H/b10-9-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SBLJCXQRGMBEMU-KVVVOXFISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.334130642 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H44O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCC=CCCCCCCCC(=O)O.C1=CC=C(C=C1)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC/C=C\CCCCCCCC(=O)O.C1=CC=C(C=C1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.334130642 32 0 0 0 1 1 0 0 2 -1