70491392 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 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 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 42 10 19 59 19 6 7 8 27 7 9 28 10 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 43 44 19 45 46 18 47 48 20 49 50 21 51 52 22 53 54 23 55 56 24 57 58 25 60 61 26 62 63 64 65 66 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 5 6 7 8 27 3 1 6 5 7 9 28 3 1 7 5 6 10 29 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 13.866 13.866 7 8.5 11.5 11.5 12.366 11 11 13.366 10 10 9.5 9.5 8.5 8.5 8 7 8 6.5 5.5 5 4 3.5 2.5 2 11.9384 11.9384 12.5265 11.5826 10.8923 10.8923 11.5826 9.4174 10.1077 10.1077 9.4174 10.0826 9.3923 9.3923 10.0826 14.486 7.9174 8.6077 8.6077 7.9174 8.5826 7.8923 6.4174 7.1077 7.0826 6.3923 4.9174 5.6077 5.5826 4.8923 3.4174 4.1077 6.69 4.0826 3.3923 1.9174 2.6077 2.5369 1.69 1.4631 -2.1651 -0.433 -4.3971 -5.2631 -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 1.799 -4.3971 2.6651 2.6651 3.5311 3.5311 4.3971 4.3971 5.2631 -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 1.587 1.1885 2.8771 3.2756 2.453 2.0545 3.7431 4.1417 3.319 2.9205 -4.934 4.6092 5.0077 4.1851 3.7865 5.5731 5.8001 4.9531 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 2019.06.18 394 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 18 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-(4-carboxybutyl)-3-tridecyl-cyclopropanecarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-carboxybutyl)-3-tridecyl-1-cyclopropanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-carboxybutyl)-3-tridecylcyclopropane-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-carboxybutyl)-3-tridecylcyclopropane-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-oxidanyl-5-oxidanylidene-pentyl)-3-tridecyl-cyclopropane-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-carboxybutyl)-3-tridecyl-cyclopropanecarboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-19(21(18)22(25)26)16-13-14-17-20(23)24/h18-19,21H,2-17H2,1H3,(H,23,24)(H,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UQSCNNKEJYWFDO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.29265975 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H40O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC1C(C1C(=O)O)CCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC1C(C1C(=O)O)CCCCC(=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 2021.05.07 368.29265975 26 3 0 3 0 0 0 0 1 -1