70491167 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 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 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 45 10 24 70 24 6 7 8 30 7 9 31 10 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 46 47 18 48 49 19 50 51 20 52 53 21 54 55 24 56 57 22 58 59 23 60 61 25 62 63 26 64 65 27 66 67 28 68 69 29 71 72 73 74 75 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 5 6 7 8 30 3 1 6 5 7 9 31 3 1 7 5 6 10 32 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 14.866 14.866 6.5 8 12.5 12.5 13.366 12 12 14.366 11 11 10.5 10.5 9.5 9.5 9 9 8 8 7.5 6.5 6 7.5 5 4.5 3.5 3 2 12.9384 12.9384 13.5265 12.5826 11.8923 11.8923 12.5826 10.4174 11.1077 11.1077 10.4174 11.0826 10.3923 10.3923 11.0826 15.486 8.9174 9.6077 9.6077 8.9174 9.5826 8.8923 8.8923 9.5826 7.4174 8.1077 8.1077 7.4174 8.0826 7.3923 5.9174 6.6077 6.5826 5.8923 4.4174 5.1077 5.0826 4.3923 2.9174 3.6077 6.19 3.5826 2.8923 2 1.38 2 -1.732 0 -4.8301 -5.6962 -0.366 -1.366 -0.866 0.5 -2.232 -0.866 0.5 -2.232 1.366 -3.0981 1.366 -3.0981 2.232 -3.9641 2.232 -3.9641 3.0981 3.0981 3.9641 -4.8301 3.9641 4.8301 4.8301 5.6962 5.6962 0.0724 -1.8044 -0.2672 0.7121 1.1106 -2.8426 -2.4441 0.2879 -0.1106 -1.6215 -2.02 1.5781 1.9766 -3.7087 -3.3101 -1.732 1.154 0.7554 -2.4875 -2.886 2.4441 2.8426 -4.5747 -4.1762 2.02 1.6215 -3.3535 -3.752 3.3101 3.7087 2.886 2.4875 4.1762 4.5747 3.752 3.3535 5.0422 5.4407 4.6181 4.2196 -5.3671 5.9082 6.3067 6.3162 5.6962 5.0762 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 2019.06.18 435 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 21 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-(6-carboxyhexyl)-3-tetradecyl-cyclopropanecarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-carboxyhexyl)-3-tetradecyl-1-cyclopropanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-carboxyhexyl)-3-tetradecylcyclopropane-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-carboxyhexyl)-3-tetradecylcyclopropane-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7-oxidanyl-7-oxidanylidene-heptyl)-3-tetradecyl-cyclopropane-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(6-carboxyhexyl)-3-myristyl-cyclopropanecarboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-22(24(21)25(28)29)19-16-13-14-17-20-23(26)27/h21-22,24H,2-20H2,1H3,(H,26,27)(H,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OJISXISOWWAIEF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.33960994 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H46O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC1C(C1C(=O)O)CCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC1C(C1C(=O)O)CCCCCCC(=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 2021.05.07 410.33960994 29 3 0 3 0 0 0 0 1 -1