58612884 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 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 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 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 12 15 13 17 14 16 12 13 7 8 12 31 9 13 32 10 33 34 11 35 36 11 37 38 39 40 15 16 41 42 43 44 45 18 46 47 19 48 49 20 50 51 21 52 53 22 54 55 23 56 57 24 58 59 25 60 61 26 62 63 27 64 65 28 66 67 29 68 69 30 70 71 72 73 74 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 6 7 8 12 31 3 1 7 6 9 13 32 3 1 14 3 15 16 41 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 17.5885 14.1244 19.4545 15.8564 14.9904 16.7224 15.8564 17.5885 15.8564 17.5885 16.7224 16.7224 14.9904 18.4545 17.5885 18.9545 13.2583 12.3923 11.5263 10.6603 9.7942 8.9282 8.0622 7.1962 6.3301 5.4641 4.5981 3.732 2.866 2 16.1855 15.3195 18.199 17.8005 15.2458 15.6444 17.8005 18.199 16.3239 17.121 18.615 17.3764 16.9779 19.4294 18.4795 13.6569 12.8598 11.9938 12.7908 11.9248 11.1278 10.2617 11.0588 10.1928 9.3957 8.5297 9.3267 8.4607 7.6636 6.7976 7.5947 6.7287 5.9316 5.0656 5.8626 4.9966 4.1996 3.3335 4.1306 3.2646 2.4675 1.69 1.4631 2.31 0.567 -1.433 2.067 0.567 0.067 -0.933 -1.433 -1.433 -2.433 -2.433 -2.933 0.067 -0.933 2.067 1.567 2.933 -0.933 -1.433 -0.933 -1.433 -0.933 -1.433 -0.933 -1.433 -0.933 -1.433 -0.933 -1.433 -0.933 -1.433 -0.623 -1.743 -1.5407 -0.8504 -2.3253 -3.0156 -3.0156 -2.3253 -3.408 -3.408 1.4681 2.1496 1.4593 3.3315 3.3315 -0.4581 -0.4581 -1.908 -1.908 -0.4581 -0.4581 -1.908 -1.908 -0.4581 -0.4581 -1.908 -1.908 -0.4581 -0.4581 -1.908 -1.908 -0.4581 -0.4581 -1.908 -1.908 -0.4581 -0.4581 -1.908 -1.908 -0.4581 -0.4581 -0.8961 -1.743 -1.97 3 3 3 6 7 14 12 13 15 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000001200000000000000300000000000000000000000001A00000000000D14A08002020800000400080000900800000000000000000001000000010012000000020000050000020001CBC8A08E80000000000000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O2-(oxiran-2-ylmethyl) O1-tetradecyl cyclohexane-1,2-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexane-1,2-dicarboxylic acid O2-(2-oxiranylmethyl) ester O1-tetradecyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-<I>O</I>-(oxiran-2-ylmethyl) 1-<I>O</I>-tetradecyl cyclohexane-1,2-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-O-(oxiran-2-ylmethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O2-(oxiran-2-ylmethyl) O1-tetradecyl cyclohexane-1,2-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexane-1,2-dicarboxylic acid O2-glycidyl ester O1-myristyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-28-24(26)22-16-13-14-17-23(22)25(27)30-20-21-19-29-21/h21-23H,2-20H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PNZMTMXKROVKMD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.31887450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H44O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCC2CO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OCC2CO2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.31887450 30 3 0 3 0 0 0 0 1 -1