66931666 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 8 8 8 8 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 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 26 26 27 28 28 28 10 51 10 25 69 25 6 9 36 7 10 29 8 30 31 9 32 33 34 35 12 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 25 49 50 23 52 20 21 53 54 22 55 56 26 57 58 28 59 60 24 61 27 62 63 27 64 65 66 67 68 1 1 2 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 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 6 5 7 10 29 1 1 18 16 52 23 24 61 1 1 26 21 64 27 24 65 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 6.9446 6.4093 0.5369 1.403 4.4414 5.2504 4.9414 3.9414 3.6323 6.2014 4.8671 5.7331 4.001 6.5991 3.135 7.4651 2.269 8.3312 9.1972 8.3312 9.1972 8.3312 9.1972 9.1972 1.403 10.0632 10.0632 7.4651 5.3473 5.5478 4.8765 4.0062 3.3349 3.0659 3.3223 4.4414 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 7.5342 8.3312 9.8078 9.4092 7.7206 8.1191 8.5866 8.9851 8.9417 8.5432 9.7341 8.9851 8.5866 10.6002 10.6002 7.7751 6.9282 7.1551 0 11.6842 10.0369 1.5 0 10.7363 11.3241 12.2752 12.2752 11.3241 11.0151 1 1.5 1.5 1 1 1.5 1.5 1 5.5 6 4.5 7 1.5 2.5 1 4 3 7.5 10.7117 12.4041 12.8918 12.8918 12.4041 11.5763 10.7872 10.1163 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 11.4926 0.38 5.3923 6.0826 6.1077 5.4174 4.6077 3.9174 6.8923 7.5826 1.19 3.0826 2.3923 4.31 2.69 8.0369 7.81 6.9631 1.19 5 6 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 369 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000000160000000000000000000000000000000001E00100800000828C18004020802C00200880020D2080000000020000008088188000802001200812004400004900098000398D9A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoic acid;(2S)-pyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoic acid;(2S)-2-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid;(2<I>S</I>)-pyrrolidine-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoic acid;(2S)-pyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoic acid;(2S)-pyrrolidine-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (9Z,12Z)-octadeca-9,12-dienoic acid;(2S)-proline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O2.C5H9NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-5(8)4-2-1-3-6-4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);4,6H,1-3H2,(H,7,8)/b7-6-,10-9-;/t;4-/m.0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PMARZKVKIWTJDO-ISKARVOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.30355879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H41NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)O.C1CC(NC1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.C1C[C@H](NC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.30355879 28 1 1 0 2 2 0 0 2 -1