23654841 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 34 18 2 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 11.9075 10.6755 7.6723 12.7736 10.1755 11.9075 12.7736 5.9781 6.7212 11.0415 11.0415 5.027 4.2839 13.6396 3.3328 9.2695 8.7065 7.9268 9.311 11.6955 11.2969 11.0399 12.9856 13.3841 7.8012 9.6385 12.1196 12.5181 12.5615 12.163 5.687 6.4666 6.5923 11.5784 10.5046 5.3181 4.5384 3.9928 4.7724 13.9496 14.1765 13.3296 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 2.5967 1.9065 -4.0263 1.9315 2.6218 -3.5402 -0.6759 0.4315 1.1218 4.0967 3.4065 -3.8413 -3.6756 -2.0183 -0.7959 0.8241 -2.4374 -2.6032 -4.2014 -4.0357 3.4772 4.3241 4.5511 -3.8225 6 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 (E)-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 2.6.6 LexiChem openeye.com 2019.06.18 (E)-7-[(1S,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>E</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 2.6.6 LexiChem openeye.com 2019.06.18 (E)-7-[(1S,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 (E)-7-[(1S,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 (E)-7-[(1S,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-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VHRUMKCAEVRUBK-XOVNXQNQSA-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