70979717 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 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 2 3 3 4 5 5 5 5 6 6 6 7 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 18 19 19 19 20 20 20 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 27 28 28 29 29 30 17 24 21 31 73 31 6 9 32 33 11 34 35 8 10 36 37 12 38 39 13 40 41 14 42 43 16 44 45 15 46 47 17 48 49 18 50 51 19 52 53 20 54 55 18 56 21 57 58 22 59 60 23 61 62 63 25 26 27 64 65 28 31 29 66 67 68 69 30 70 30 71 72 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 17 1 13 18 14 56 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 10.3312 4.269 2.5369 3.403 10.3312 11.1972 7.7331 6.8671 10.3312 7.7331 11.1972 6.8671 9.4651 8.5991 6.001 12.0632 9.4651 8.5991 6.001 12.0632 5.135 12.9292 5.135 11.1972 4.269 6.001 12.0632 4.269 6.001 5.135 3.403 10.1191 9.7206 11.4092 11.8078 7.9451 8.3437 6.655 6.2565 10.5432 10.9417 7.521 7.1225 10.9851 10.5866 7.0791 7.4776 9.2531 8.8546 8.8112 9.2097 5.789 5.3905 12.2753 12.6738 8.0622 6.2131 6.6116 11.8512 11.4526 13.2392 13.4662 12.6192 11.5957 10.7987 6.538 11.7532 12.6002 12.3732 3.732 6.538 5.135 2 1.25 -4.25 -6.25 -4.75 4.25 4.75 -1.25 -1.75 3.25 -0.25 5.75 -2.75 2.75 0.25 -3.25 6.25 1.75 1.25 -4.25 7.25 -4.75 7.75 -5.75 1.75 -6.25 -6.25 1.25 -7.25 -7.25 -7.75 -5.75 4.8326 4.1423 4.1674 4.8577 -1.8326 -1.1423 -1.1674 -1.8577 2.6674 3.3577 0.3326 -0.3577 6.3326 5.6423 -3.3326 -2.6423 3.3326 2.6423 -0.3326 0.3577 -2.6674 -3.3577 5.6674 6.3577 1.56 -4.8326 -4.1423 7.8326 7.1423 7.2131 8.06 8.2869 2.225 2.225 -5.94 0.7131 0.94 1.7869 -7.56 -7.56 -8.37 -5.94 1 8 8 8 8 8 8 17 23 23 25 26 28 29 18 25 26 28 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 511 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023208800006008802A0D208000208002420000888010008C808263280151082710024C0010899878BC8E08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(10-ethoxyoctadec-9-enoyl)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(10-ethoxy-1-oxooctadec-9-enyl)benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(10-ethoxyoctadec-9-enoyl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(10-ethoxyoctadec-9-enoyl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(10-ethoxyoctadec-9-enoyl)benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(10-ethoxyoctadec-9-enoyl)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H42O4/c1-3-5-6-7-10-13-18-23(31-4-2)19-14-11-8-9-12-15-22-26(28)24-20-16-17-21-25(24)27(29)30/h16-17,19-21H,3-15,18,22H2,1-2H3,(H,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SLLNIXLTIGAGOM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.30830982 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H42O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(=CCCCCCCCC(=O)C1=CC=CC=C1C(=O)O)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(=CCCCCCCCC(=O)C1=CC=CC=C1C(=O)O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.30830982 31 0 0 0 1 0 1 0 1 -1