70613995 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 3 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 12.6613 11.7953 13.5273 5.7331 10.9292 4.8671 6.5991 4.001 14.3933 10.0632 7.4651 3.135 15.2594 9.1972 8.3312 2.269 16.1254 1.403 8.3312 8.3312 7.4651 9.1972 9.1972 7.4651 7.4651 9.1972 9.1972 7.4651 8.3312 8.3312 13.0598 12.2628 11.3967 12.1938 13.1288 13.9258 6.1316 5.3346 11.3278 10.5307 4.4685 5.2656 6.2006 6.9976 4.3996 3.6025 14.7919 13.9948 9.6647 10.4617 7.8637 7.0666 2.7365 3.5335 14.8608 15.6579 9.1972 8.3312 2.6675 1.8705 16.4354 16.6623 15.8154 0 6.9282 9.7341 9.7341 6.9282 6.9282 9.7341 9.7341 6.9282 8.3312 8.3312 1.5 0 1.5 1 1 1.5 1.5 1 1 1.5 1.5 1 1.5 1 1 1.5 1 1.5 1.5 1 6.74 7.74 6.24 8.24 6.24 8.24 5.24 9.24 5.24 9.24 4.74 9.74 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 1.975 1.975 0.5251 0.5251 0.5251 0.5251 2.12 0.38 1.975 1.975 0.9631 1.81 2.0369 1.19 6.55 7.93 6.55 7.93 4.93 9.55 4.93 9.55 4.12 10.36 1 8 8 8 8 8 8 8 8 8 8 8 8 16 21 21 22 22 23 24 25 26 27 28 29 30 17 23 25 24 26 27 28 29 30 31 32 31 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 334 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000306000000000000000014000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 biphenyl;octadec-9-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1'-biphenyl;9-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1'-biphenyl;octadec-9-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1'-biphenyl;octadec-9-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1'-biphenyl;octadec-9-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 biphenyl;octadec-9-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SBLJCXQRGMBEMU-UHFFFAOYSA-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 2019.06.18 C30H44O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC=CCCCCCCCC(=O)O.C1=CC=C(C=C1)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC=CCCCCCCCC(=O)O.C1=CC=C(C=C1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.334130642 32 0 0 0 1 0 1 0 2 -1