40467924 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 6 7 24 1 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 5 4 5 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 495 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000100000000000000000000000000000000001A00000800000D048080000208000002008802A0D208000000002000000808010000480800120001000040000480000881838800000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,5Z)-5-[(E)-oct-2-enylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,5Z)-5-[(E)-oct-2-enylidene]-4-oxo-1-cyclopent-2-enyl]-5-heptenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-7-[(1<I>R</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 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,5Z)-5-[(E)-oct-2-enylidene]-4-oxidanylidene-cyclopent-2-en-1-yl]hept-5-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,5Z)-4-keto-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-yl]hept-5-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VHRUMKCAEVRUBK-OBODGCLQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.20384475 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H28O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C/C=C\1/[C@@H](C=CC1=O)C/C=C\CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.20384475 23 1 1 0 3 3 0 0 1 -1