12068863 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 33 15 31 32 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 18 34 1 1 11 5 33 17 41 16 2 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 11.9356 2.5896 3.1249 9.3665 8.4154 10.1755 9.6755 10.9845 8.4434 10.6755 7.6723 7.5774 10.1755 8.4434 7.5774 5.9781 6.7212 9.3094 9.3094 5.027 4.2839 6.7114 3.3328 9.2695 8.7065 7.9268 9.311 9.054 8.6555 11.0399 6.9668 7.3654 7.8012 10.7124 7.8328 8.2314 8.188 7.7894 5.687 6.4666 6.5923 8.7725 9.8464 5.3181 4.5384 3.9928 4.7724 7.0214 6.1744 6.4014 2 -2.2646 -4.0141 -2.3668 -2.5737 -2.2646 -1.9859 -3.5247 -2.5737 2.0141 -3.5247 -2.9338 2.5141 -0.9859 1.0141 3.5141 -3.2939 -2.6248 -0.4859 0.5141 -2.9849 -3.654 4.0141 -3.345 -1.9613 -1.7172 -1.8829 -4.0263 1.9065 2.5967 -4.0263 2.6218 1.9315 -3.5402 -0.6759 1.1218 0.4315 3.4065 4.0967 -3.8413 -3.6756 -2.0183 -0.7959 0.8241 -2.4374 -2.6032 -4.2014 -4.0357 4.5511 4.3241 3.4772 -3.8225 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 (E)-7-[(1S,5E)-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 (E)-7-[(1S,5E)-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>E</I>)-7-[(1<I>S</I>,5<I>E</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 (E)-7-[(1S,5E)-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 (E)-7-[(1S,5E)-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 (E)-7-[(1S,5E)-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-IMTKWVLRSA-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 -1