70636886 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 24 24 24 7 39 21 59 23 60 23 6 7 10 25 8 12 26 9 27 9 28 29 30 31 11 32 33 13 34 35 14 36 15 37 38 16 40 17 41 42 18 43 44 20 45 46 19 47 48 21 49 50 23 51 52 22 53 24 54 55 56 57 58 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 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 5 6 10 7 25 2 1 6 5 12 8 26 2 1 7 1 5 9 27 3 1 21 2 19 22 53 3 1 12 6 36 14 40 16 2 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 9.0877 12.7736 2.5896 3.1249 9.3665 10.1755 9.6755 10.9845 10.6755 8.4154 7.6723 10.1755 6.7212 11.0415 5.9781 11.0415 5.027 11.9075 11.9075 4.2839 12.7736 13.6396 3.3328 14.5056 9.2695 9.623 9.0631 11.5509 11.2945 10.6107 11.2819 8.7065 7.9268 7.3812 8.1608 9.6385 7.0123 6.2326 9.3399 11.5784 5.687 6.4666 10.8295 10.4309 5.3181 4.5384 12.1196 12.5181 11.6955 11.2969 3.9928 4.7724 13.3105 13.2411 14.0381 14.8156 15.0425 14.1956 13.3105 2 -3.7957 4.0521 -3.4761 -1.8288 -2.0357 -1.4479 -2.9867 -2.0357 -2.9867 -1.7266 -2.3958 -0.4479 -2.0868 0.0521 -2.7559 1.0521 -2.4469 1.5521 2.5521 -3.116 3.0521 2.5521 -2.807 3.0521 -1.4233 -1.1664 -2.8897 -2.2878 -1.4987 -3.6033 -3.1156 -1.1792 -1.3449 -2.9432 -2.7775 -0.1379 -1.5393 -1.705 -4.3621 -0.2579 -3.3033 -3.1376 1.6347 0.9445 -1.8994 -2.0652 0.9695 1.6598 3.1347 2.4445 -3.6634 -3.4977 3.3621 2.0772 2.0772 2.5152 3.3621 3.5891 4.3621 -3.2845 6 5 3 3 5 6 7 21 10 12 1 2 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 367 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A08002020800000200880020D2080000000020000008080100000800101200010000400004800008000388C8E08E8000000000000000000000000000000080000C000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(1R,5R)-2-hydroxy-5-[(E)-6-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(1R,5R)-2-hydroxy-5-[(E)-6-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(1<I>R</I>,5<I>R</I>)-2-hydroxy-5-[(<I>E</I>)-6-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(1R,5R)-2-hydroxy-5-[(E)-6-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(1R,5R)-2-oxidanyl-5-[(E)-6-oxidanyloct-1-enyl]cyclopentyl]heptanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(1R,5R)-2-hydroxy-5-[(E)-6-hydroxyoct-1-enyl]cyclopentyl]enanthic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H36O4/c1-2-17(21)11-7-5-6-10-16-14-15-19(22)18(16)12-8-3-4-9-13-20(23)24/h6,10,16-19,21-22H,2-5,7-9,11-15H2,1H3,(H,23,24)/b10-6+/t16-,17?,18+,19?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XHDGSSVNPCFFSK-XAMAQERESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.26135963 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H36O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CCCC=CC1CCC(C1CCCCCCC(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CCC/C=C/[C@H]1CCC([C@@H]1CCCCCCC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.26135963 24 4 2 2 1 1 0 0 1 -1