69187805 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 8 8 7 7 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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 20 20 21 22 22 22 23 23 24 24 24 25 26 26 27 19 59 19 23 26 25 27 6 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 19 40 41 17 42 14 15 43 44 16 45 46 20 47 48 22 49 50 18 51 21 52 53 21 54 55 56 57 58 24 25 60 61 62 63 27 64 65 1 1 2 2 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 2 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 1 1 2 1 1 12 10 42 17 18 51 3 1 20 15 54 21 18 55 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 0.5369 1.403 8.7642 8.7642 4.8671 5.7331 4.001 6.5991 3.135 7.4651 2.269 8.3312 13.5273 14.3933 12.6613 15.2594 9.1972 10.0632 1.403 11.7953 10.9292 16.1254 7.8982 7.0321 7.8982 9.6302 9.6302 4.4685 5.2656 6.1316 5.3346 4.3996 3.6025 6.2006 6.9976 2.7365 3.5335 7.8637 7.0666 2.6675 1.8705 8.3312 13.1288 13.9258 14.7919 13.9948 13.0598 12.2628 14.8608 15.6579 9.1972 9.6647 10.4617 11.7953 10.9292 16.4354 16.6623 15.8154 0 6.7221 6.4952 7.3421 7.3612 10.1671 10.1671 1.5 0 4.6569 6.6569 1 1.5 1.5 1 1 1.5 1.5 1 1 1.5 1.5 1 1.5 1 1 1 1.5 1.5 5.1569 4.6569 6.1569 5.1569 6.1569 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 0.38 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 2.12 0.5251 0.5251 0.38 2.12 0.9631 1.81 2.0369 1.19 5.1939 4.3469 4.12 6.4669 4.8469 6.4669 8 8 8 8 1 1 8 8 3 3 4 4 12 20 23 26 23 26 25 27 17 21 25 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B30000000000000000000000000000000000000002C0000000000000000018000001E00000800000808C196042E8812081200A80134F74C00008024311220085801387008004052400100144000048000C8000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpyrazine;octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpyrazine;octadeca-9,12-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpyrazine;octadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpyrazine;octadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpyrazine;octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpyrazine;octadeca-9,12-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O2.C5H6N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5-4-6-2-3-7-5/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2-4H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LXQZYPQCIJJIBL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.293328459 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H38N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)O.CC1=NC=CN=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)O.CC1=NC=CN=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.293328459 27 0 0 0 2 0 2 0 2 -1