70464006 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 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 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 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 30 30 32 32 32 33 33 33 7 51 14 16 19 22 31 32 31 7 8 34 35 9 36 10 37 38 12 39 40 11 41 42 13 43 44 14 45 46 15 47 48 49 50 52 53 54 17 18 19 55 20 56 21 21 57 58 23 59 60 24 25 27 61 28 62 27 28 29 63 64 30 65 31 66 33 67 68 69 70 71 1 1 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 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 1 6 9 36 3 1 29 26 65 30 31 66 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 9.7942 7.1962 5.4641 2.866 4.5981 8.9282 8.9282 9.7942 8.0622 9.7942 10.6603 8.0622 10.6603 7.1962 11.5263 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 4.5981 4.5981 3.732 5.4641 4.5981 3.732 5.4641 4.5981 3.732 3.732 2.866 2 8.7162 8.3176 9.4651 10.0063 10.4048 7.8501 7.4516 9.5822 9.1836 10.8723 11.2708 8.2742 8.6728 10.4482 10.0497 6.9841 6.5856 10.3312 11.8363 12.0632 11.2163 6.8671 5.4641 4.0611 4.0611 4.386 3.9875 3.1951 6.001 3.1951 6.001 5.135 3.1951 3.0781 3.4766 1.69 1.4631 2.31 4.25 1.75 -1.25 -7.75 -7.75 5.75 4.75 6.25 4.25 7.25 7.75 3.25 8.75 2.75 9.25 1.25 0.25 1.75 -0.25 1.25 0.25 -1.75 -2.75 -3.25 -3.25 -4.75 -4.25 -4.25 -5.75 -6.25 -7.25 -8.75 -9.25 6.3326 5.6423 5.06 5.6674 6.3577 4.8326 4.1423 7.8326 7.1423 7.1674 7.8577 2.6674 3.3577 9.3326 8.6423 3.3326 2.6423 4.56 8.7131 9.56 9.7869 -0.06 2.37 1.56 -0.06 -1.1674 -1.8577 -2.94 -2.94 -4.56 -4.56 -6.06 -5.94 -9.3326 -8.6423 -8.7131 -9.56 -9.7869 3 8 8 8 8 8 8 8 8 8 8 8 8 1 7 16 16 17 18 19 20 23 23 24 25 26 26 29 1 17 18 19 20 21 21 24 25 27 28 27 28 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 526 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E80000600880220D208000208002020000888000608C80C372284311A827820A5C01508A987C0E0BC0E40000008000000008000001000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[4-[[3-(4-hydroxydecoxy)phenoxy]methyl]phenyl]prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[[3-(4-hydroxydecoxy)phenoxy]methyl]phenyl]-2-propenoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[4-[[3-(4-hydroxydecoxy)phenoxy]methyl]phenyl]prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[4-[[3-(4-hydroxydecoxy)phenoxy]methyl]phenyl]prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[4-[[3-(4-oxidanyldecoxy)phenoxy]methyl]phenyl]prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[[3-(4-hydroxydecoxy)phenoxy]methyl]phenyl]acrylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H38O5/c1-3-5-6-7-10-25(29)11-9-20-32-26-12-8-13-27(21-26)33-22-24-16-14-23(15-17-24)18-19-28(30)31-4-2/h8,12-19,21,25,29H,3-7,9-11,20,22H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MJWFPWDESIWKIE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.27192431 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H38O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(CCCOC1=CC(=CC=C1)OCC2=CC=C(C=C2)C=CC(=O)OCC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(CCCOC1=CC(=CC=C1)OCC2=CC=C(C=C2)C=CC(=O)OCC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.27192431 33 1 0 1 1 0 1 0 1 -1