57346527 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 8 8 8 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 2 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 24 24 24 25 25 8 55 23 59 23 24 64 25 65 7 8 26 27 9 28 29 12 30 14 31 32 11 13 33 34 15 35 36 19 37 38 16 39 40 18 41 42 17 43 44 20 45 46 21 47 48 22 49 50 20 51 52 23 53 54 56 57 58 25 60 61 62 63 1 1 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 12 6 30 2 1 19 12 51 20 16 52 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 5.7331 16.1254 15.2594 7.0321 9.6302 4.8671 4.001 5.7331 3.135 10.9292 11.7953 6.5991 10.0632 2.269 12.6613 9.1972 13.5273 1.403 7.4651 8.3312 14.3933 0.5369 15.2594 7.8982 8.7642 5.2656 4.4685 3.6025 4.3996 5.1962 3.5335 2.7365 10.5307 11.3278 12.1938 11.3967 6.9976 6.2006 10.4617 9.6647 1.8705 2.6675 12.2628 13.0598 8.7987 9.5957 13.9258 13.1288 1.8015 1.0044 7.4651 8.3312 13.9948 14.7919 5.1962 0.2269 0 0.8469 16.6623 7.4996 8.2967 9.1627 8.3656 6.4952 10.1671 0.31 1.31 2.81 5.785 5.285 1.81 1.31 1.31 1.81 1.31 1.81 1.81 1.81 1.31 1.31 1.31 1.81 1.81 1.31 1.81 1.31 1.31 1.81 5.285 5.785 2.2849 2.2849 0.8351 0.8351 1 2.2849 2.2849 0.8351 0.8351 2.2849 2.2849 2.2849 2.2849 2.2849 2.2849 0.8351 0.8351 0.8351 0.8351 0.8351 0.8351 2.2849 2.2849 2.2849 2.2849 0.69 2.43 0.8351 0.8351 0 1.8469 1 0.7731 1.62 4.81 4.81 6.2599 6.2599 5.475 5.595 6 1 8 19 1 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 267 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 4 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801101200010000400004C00009000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethylene glycol;(12R)-12-hydroxyoctadec-9-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;(12R)-12-hydroxy-9-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;(12<I>R</I>)-12-hydroxyoctadec-9-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;(12R)-12-hydroxyoctadec-9-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;(12R)-12-oxidanyloctadec-9-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ethylene glycol;(12R)-12-hydroxyoctadec-9-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34O3.C2H6O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3-1-2-4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3-4H,1-2H2/t17-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BOPKFZAEMWTVMH-UNTBIKODSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.28757437 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H40O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(CC=CCCCCCCCC(=O)O)O.C(CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC[C@H](CC=CCCCCCCCC(=O)O)O.C(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.28757437 25 1 1 0 1 0 1 0 2 -1