70491245 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 76 77 78 79 80 81 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 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 10 47 10 26 76 26 6 7 8 32 7 9 33 10 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 48 49 18 50 51 19 52 53 20 54 55 21 56 57 22 58 59 23 60 61 26 62 63 24 64 65 25 66 67 27 68 69 28 70 71 29 72 73 30 74 75 31 77 78 79 80 81 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 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 5 6 7 8 32 3 1 6 5 7 9 33 3 1 7 5 6 10 34 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 75 76 77 78 79 80 81 15.366 15.366 6.5 6.5 13 13 13.866 12.5 12.5 14.866 11.5 11.5 11 11 10 10 9.5 9.5 8.5 8.5 8 8 7 6.5 5.5 7 5 4 3.5 2.5 2 13.4384 13.4384 14.0265 13.0826 12.3923 12.3923 13.0826 10.9174 11.6077 11.6077 10.9174 11.5826 10.8923 10.8923 11.5826 15.986 9.4174 10.1077 10.1077 9.4174 10.0826 9.3923 9.3923 10.0826 7.9174 8.6077 8.6077 7.9174 8.5826 7.8923 7.8923 8.5826 6.4174 7.1077 7.0826 6.3923 4.9174 5.6077 5.5826 4.8923 3.4174 4.1077 4.0826 3.3923 5.88 1.9174 2.6077 2.5369 1.69 1.4631 -2.1651 -0.433 -6.1292 -4.3971 -0.799 -1.799 -1.299 0.067 -2.6651 -1.299 0.067 -2.6651 0.933 -3.5311 0.933 -3.5311 1.799 -4.3971 1.799 -4.3971 2.6651 -5.2631 2.6651 3.5311 3.5311 -5.2631 4.3971 4.3971 5.2631 5.2631 6.1292 -0.3606 -2.2374 -0.7002 0.279 0.6776 -3.2756 -2.8771 -0.1451 -0.5436 -2.0545 -2.453 1.1451 1.5436 -4.1417 -3.7431 -2.1651 0.721 0.3224 -2.9205 -3.319 2.0111 2.4096 -5.0077 -4.6092 1.587 1.1885 -3.7865 -4.1851 2.8771 3.2756 -5.8737 -5.4752 2.453 2.0545 3.7431 4.1417 3.319 2.9205 4.6092 5.0077 4.1851 3.7865 5.4752 5.8737 -6.1292 5.0511 4.6526 6.4392 6.6661 5.8192 3 3 3 5 6 7 8 9 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 462 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000001800000000000000000000000000000000000000001A00000800000D0080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7-carboxyheptyl)-3-pentadecyl-cyclopropanecarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7-carboxyheptyl)-3-pentadecyl-1-cyclopropanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7-carboxyheptyl)-3-pentadecylcyclopropane-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7-carboxyheptyl)-3-pentadecylcyclopropane-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(8-oxidanyl-8-oxidanylidene-octyl)-3-pentadecyl-cyclopropane-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7-carboxyheptyl)-3-pentadecyl-cyclopropanecarboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-24(26(23)27(30)31)21-18-15-13-16-19-22-25(28)29/h23-24,26H,2-22H2,1H3,(H,28,29)(H,30,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VQOVSNVOHRWYOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.37091007 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H50O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC1C(C1C(=O)O)CCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC1C(C1C(=O)O)CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.37091007 31 3 0 3 0 0 0 0 1 -1