35026233 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 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 8 23 51 23 5 6 7 24 11 25 26 8 13 10 27 10 12 14 28 29 30 17 31 15 32 33 18 34 19 35 36 22 37 38 17 20 39 40 41 19 42 43 21 44 45 23 46 47 48 49 50 2 1 1 2 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 4 5 7 6 24 2 1 6 4 8 13 34 18 2 1 11 5 31 17 16 41 1 1 18 13 42 19 43 14 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 10.3299 2.5896 2.0544 7.7608 6.8097 8.5698 8.0698 9.3788 10.3018 9.0698 6.0666 11.1679 8.5698 10.3018 11.1679 4.9076 5.1155 9.4358 9.4358 3.9565 3.7486 12.0339 2.7976 7.3224 7.1008 6.3211 7.7054 10.0898 9.6912 9.4342 6.1955 11.3799 11.7784 8.0328 10.5139 10.9124 10.9558 10.5573 5.5272 4.9939 4.6548 9.9727 8.8989 3.3369 3.8702 4.3682 3.8349 12.3439 12.5708 11.7239 2 -2.5016 0.6908 -0.9565 -2.8106 -2.5016 -2.2228 -3.7617 -2.8106 1.7772 -3.7617 -3.1707 2.2772 -1.2228 0.7772 3.2772 -1.8836 -2.8617 -0.7228 0.2772 -1.5745 -0.5964 3.7772 -0.2874 -3.249 -1.9542 -2.1199 -4.2633 2.3598 1.6695 -4.2633 -3.7772 1.6946 2.3848 -0.9128 0.1946 0.8848 3.8598 3.1695 -1.8619 -1.2696 -3.2766 -1.0328 0.5872 -1.5962 -2.1885 -0.5748 0.0176 3.2402 4.0872 4.3141 0.8824 6 4 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 495 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000100000000000000000000000000000000001A00000800000D048080000208000002008802A0D208000000002000000808010000480800120001000040000480000881838800000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxo-1-cyclopent-2-enyl]-5-heptenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-7-[(1<I>S</I>,5<I>Z</I>)-5-[(<I>E</I>)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxidanylidene-cyclopent-2-en-1-yl]hept-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1S,5Z)-4-keto-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-yl]hept-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13-/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VHRUMKCAEVRUBK-RCWINWELSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.20384475 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H28O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C/C=C\1/[C@H](C=CC1=O)C/C=C\CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.20384475 23 1 1 0 3 3 0 0 1 46