70270754 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 75 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 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 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 27 27 28 29 29 30 30 13 21 14 22 31 75 31 7 9 32 33 8 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 19 48 20 49 17 50 51 18 52 53 24 54 55 25 56 57 58 59 60 61 62 63 23 26 23 27 64 65 66 67 68 69 70 28 71 28 72 29 30 73 31 74 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 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 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 13 1 9 19 48 3 1 14 2 10 20 49 3 1 29 28 73 30 74 31 2 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 75 5.4641 8.9282 8.9282 7.1962 4.5981 9.7942 3.732 10.6603 4.5981 9.7942 3.732 10.6603 5.4641 8.9282 2.866 11.5263 2.866 11.5263 6.3301 8.0622 6.3301 8.0622 7.1962 2 12.3923 6.3301 8.0622 7.1962 7.1962 8.0622 8.0622 4.8101 5.2087 9.1836 9.5822 3.52 3.1215 11.2708 10.8723 4.386 3.9875 10.4048 10.0063 3.9441 4.3426 10.0497 10.4482 6.001 9.4651 2.654 2.2554 12.1369 11.7383 3.0781 3.4766 10.9157 11.3142 6.0201 6.8671 6.6401 7.7522 7.5252 8.3722 7.1962 1.69 1.4631 2.31 12.0823 12.9292 12.7023 5.7932 8.5991 6.6592 8.5991 8.9282 0.19 0.19 5.19 5.19 -2.31 -2.31 -2.81 -2.81 -1.31 -1.31 -3.81 -3.81 -0.81 -0.81 -4.31 -4.31 -5.31 -5.31 -1.31 -1.31 0.69 0.69 0.19 -5.81 -5.81 1.69 1.69 2.19 3.19 3.69 4.69 -2.8926 -2.2023 -2.2023 -2.8926 -2.2274 -2.9177 -2.9177 -2.2274 -0.7274 -1.4177 -1.4177 -0.7274 -4.3926 -3.7023 -3.7023 -4.3926 -0.5 -0.5 -3.7274 -4.4177 -4.4177 -3.7274 -5.8926 -5.2023 -5.2023 -5.8926 -1.8469 -1.62 -0.7731 -0.7731 -1.62 -1.8469 -0.43 -5.2731 -6.12 -6.3469 -6.3469 -6.12 -5.2731 2 2 3.5 3.38 5.81 3 3 8 8 8 8 8 8 13 14 21 21 22 22 26 27 19 20 23 26 23 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 446 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E80000600880220D208000208002020000888000608C80C272284311A823820A5C01508B98780E0BC0E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-[3,5-bis(1-methyloctoxy)phenyl]prop-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-[3,5-di(nonan-2-yloxy)phenyl]-2-propenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-[3,5-di(nonan-2-yloxy)phenyl]prop-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-[3,5-di(nonan-2-yloxy)phenyl]prop-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-[3,5-di(nonan-2-yloxy)phenyl]prop-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-[3,5-bis(1-methyloctoxy)phenyl]acrylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H44O4/c1-5-7-9-11-13-15-22(3)30-25-19-24(17-18-27(28)29)20-26(21-25)31-23(4)16-14-12-10-8-6-2/h17-23H,5-16H2,1-4H3,(H,28,29)/b18-17+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YZVQFHPRSGEPDW-ISLYRVAYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.32395988 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H44O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC(C)OC1=CC(=CC(=C1)C=CC(=O)O)OC(C)CCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC(C)OC1=CC(=CC(=C1)/C=C/C(=O)O)OC(C)CCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.32395988 31 2 0 2 1 1 0 0 1 -1