16211945 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 8 8 8 8 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 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 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 21 57 21 22 62 23 63 6 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 48 49 20 50 51 21 52 53 54 55 56 23 58 59 60 61 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 1 1 1 1 1 1 1 1 1 1 1 1 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 0.5369 1.403 6.5991 9.1972 8.3312 9.1972 7.4651 10.0632 6.5991 10.9292 5.7331 11.7953 4.8671 12.6613 4.001 13.5273 3.135 14.3933 2.269 15.2594 1.403 7.4651 8.3312 7.9326 8.7297 9.5957 8.7987 7.8637 7.0666 9.6647 10.4617 6.2006 6.9976 11.3278 10.5307 6.1316 5.3346 11.3967 12.1938 4.4685 5.2656 13.0598 12.2628 4.3996 3.6025 13.1288 13.9258 2.7365 3.5335 14.7919 13.9948 2.6675 1.8705 14.9494 15.7963 15.5694 0 7.0666 7.8637 8.7297 7.9326 6.0622 9.7341 4.9499 3.4499 0.9749 0.4749 4.4499 4.9499 4.9499 4.4499 4.4499 4.9499 4.9499 4.4499 4.4499 4.9499 4.9499 4.4499 4.4499 4.9499 4.9499 4.4499 4.4499 0.4749 0.9749 3.975 3.975 5.4248 5.4248 5.4248 5.4248 3.975 3.975 3.975 3.975 5.4248 5.4248 5.4248 5.4248 3.975 3.975 3.975 3.975 5.4248 5.4248 5.4248 5.4248 3.975 3.975 3.975 3.975 5.4248 5.4248 5.4248 5.4248 3.913 4.1399 4.9868 4.6399 0 0 1.4499 1.4499 0.6649 0.7849 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 196 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000800A0800202080000020008000090080000000000000000000100000001101200000000400004000001000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethylene glycol;heptadecanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol;heptadecanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol;heptadecanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol;heptadecanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol;heptadecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethylene glycol;heptadecanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H34O2.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;3-1-2-4/h2-16H2,1H3,(H,18,19);3-4H,1-2H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QYJQHDWGURXGNL-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.29265975 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H40O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCC(=O)O.C(CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCC(=O)O.C(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.29265975 23 0 0 0 0 0 0 0 2 -1