23724712 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 8 8 8 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 6 7 7 7 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 21 21 21 8 20 49 20 5 6 8 22 9 10 23 7 24 25 11 26 27 12 15 28 29 12 30 13 31 32 33 14 34 35 16 36 37 17 38 18 39 40 19 43 20 41 42 21 44 45 46 47 48 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 8 6 22 2 1 5 4 9 10 23 1 1 15 9 38 17 19 43 1 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 8.3733 10.0773 10.9434 6.6132 5.8042 6.6132 7.4793 7.4223 4.8532 6.1132 7.4793 7.1132 8.3453 8.3453 4.11 9.2113 3.159 9.2113 2.9511 10.0773 2 7.1657 5.7072 6.4012 6.0027 7.6913 8.0898 5.1442 4.3646 5.7488 7.2672 6.8687 7.4777 8.5574 8.9559 8.1332 7.7347 4.2389 9.4234 9.8219 8.9993 8.6007 2.6982 3.5707 3.0373 2.1916 1.4103 1.8084 10.6143 -3.1566 4.1222 2.6222 -2.8778 -3.4656 -1.8778 -1.3778 -3.4656 -3.1566 -4.4167 -0.3778 -4.4167 0.1222 1.1222 -3.8257 1.6222 -3.5167 2.6222 -2.5386 3.1222 -2.2295 -2.5964 -2.8532 -1.2952 -1.9855 -1.9604 -1.2702 -2.6092 -2.7749 -4.9183 0.2048 -0.4855 -4.9183 -0.4604 0.2298 1.7048 1.0145 -4.4322 1.0396 1.7298 3.2048 2.5145 -3.9316 -2.5169 -1.9246 -1.6399 -2.038 -2.8192 4.4322 6 6 4 5 6 9 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 382 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 00000371E0783000000000000000000000000000000100000000000000000000000000000000001A00000800000D048080000208000002008800A0D2080000000020000008080100004800001200010000400004800008018388C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(1S,5S)-2-oxo-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]octanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(1S,5S)-2-oxo-5-[(Z)-pent-2-enyl]-1-cyclopent-3-enyl]octanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(1<I>S</I>,5<I>S</I>)-2-oxo-5-[(<I>Z</I>)-pent-2-enyl]cyclopent-3-en-1-yl]octanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(1S,5S)-2-oxo-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]octanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(1S,5S)-2-oxidanylidene-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]octanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(1S,5S)-2-keto-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]caprylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IYEHRWJNUWAXAD-JMTMCXQRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.20384475 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H28O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=CCC1C=CC(=O)C1CCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C=C\C[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=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 2021.05.07 292.20384475 21 2 2 0 1 1 0 0 1 -1