70269318 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 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 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 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 27 27 28 28 11 19 12 20 29 69 29 7 9 30 31 8 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 17 42 18 43 15 44 45 16 46 47 22 48 49 23 50 51 52 53 54 55 56 57 21 24 21 25 58 59 60 61 62 63 64 26 65 26 66 27 28 67 29 68 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 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 11 1 7 17 42 3 1 12 2 8 18 43 3 1 27 26 67 28 68 29 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 4.5981 8.0622 8.0622 6.3301 3.732 8.9282 3.732 8.9282 2.866 9.7942 4.5981 8.0622 2.866 9.7942 2 10.6603 5.4641 7.1962 5.4641 7.1962 6.3301 2 10.6603 5.4641 7.1962 6.3301 6.3301 7.1962 7.1962 3.9441 4.3426 8.3176 8.7162 3.52 3.1215 9.5388 9.1403 2.654 2.2554 10.4048 10.0063 5.135 7.5252 3.0781 3.4766 9.1836 9.5822 1.788 1.3894 11.2708 10.8723 5.1541 6.001 5.7741 6.8862 6.6592 7.5062 6.3301 1.38 2 2.62 10.0403 10.6603 11.2803 4.9272 7.7331 5.7932 7.7331 8.0622 -0.06 -0.06 4.94 4.94 -2.56 -2.56 -1.56 -1.56 -3.06 -3.06 -1.06 -1.06 -4.06 -4.06 -4.56 -4.56 -1.56 -1.56 0.44 0.44 -0.06 -5.56 -5.56 1.44 1.44 1.94 2.94 3.44 4.44 -3.1426 -2.4523 -2.4523 -3.1426 -0.9774 -1.6677 -1.6677 -0.9774 -2.4774 -3.1677 -3.1677 -2.4774 -0.75 -0.75 -4.6426 -3.9523 -3.9523 -4.6426 -3.9774 -4.6677 -4.6677 -3.9774 -2.0969 -1.87 -1.0231 -1.0231 -1.87 -2.0969 -0.68 -5.56 -6.18 -5.56 -5.56 -6.18 -5.56 1.75 1.75 3.25 3.13 5.56 3 3 8 8 8 8 8 8 11 12 19 19 20 20 24 25 17 18 21 24 21 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 420 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 16 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-methylheptoxy)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(octan-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(octan-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(octan-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(octan-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-methylheptoxy)phenyl]acrylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H40O4/c1-5-7-9-11-13-20(3)28-23-17-22(15-16-25(26)27)18-24(19-23)29-21(4)14-12-10-8-6-2/h15-21H,5-14H2,1-4H3,(H,26,27)/b16-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OYVWYZNJCQFURZ-FOCLMDBBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.29265975 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H40O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCC(C)OC1=CC(=CC(=C1)C=CC(=O)O)OC(C)CCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCC(C)OC1=CC(=CC(=C1)/C=C/C(=O)O)OC(C)CCCCCC 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 2021.05.07 404.29265975 29 2 0 2 1 1 0 0 1 -1