53477500 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 52 53 54 55 56 8 8 8 8 6 6 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 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 25 26 26 26 5 6 16 52 17 53 16 6 7 27 8 28 9 29 30 10 31 11 32 13 33 12 34 14 35 36 15 37 16 38 39 18 40 19 20 41 22 44 21 42 43 23 45 24 46 23 47 48 25 49 26 50 51 54 55 56 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 1 7 6 27 2 1 6 1 8 5 28 2 1 17 3 19 20 41 1 1 8 6 31 10 33 13 2 1 9 7 32 11 12 34 1 1 13 10 37 15 40 18 2 1 18 15 44 22 23 47 1 1 20 17 45 23 48 22 2 1 21 19 46 24 25 49 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 50 51 52 53 54 55 56 12.0263 16.8564 6.3301 15.1244 12.5263 11.5263 13.3923 10.6603 14.2583 9.7942 15.1244 15.1244 8.9282 15.9904 8.0622 15.9904 5.4641 7.1962 4.5981 5.4641 4.5981 6.3301 6.3301 3.732 2.866 2 12.9647 11.0879 13.7908 12.9938 10.6603 14.2583 9.7942 15.6613 14.9123 14.5138 8.9282 16.2024 16.601 8.0622 5.4641 4.386 3.9875 7.1962 4.9272 5.135 5.7932 6.8671 3.732 3.2646 2.4675 16.8564 6.3301 1.69 1.4631 2.31 -0.366 4 -2.5 4 0.5 0.5 1 1 0.5 0.5 1 2 1 2.5 0.5 3.5 -2 1 -2.5 -1 -3.5 0.5 -0.5 -4 -3.5 -4 0.0616 0.0616 1.475 1.475 1.62 -0.12 -0.12 0.69 2.5826 1.8923 1.62 1.9174 2.6077 -0.12 -2.62 -1.9174 -2.6077 1.62 -0.69 -3.81 0.81 -0.81 -4.62 -3.025 -3.025 4.62 -3.12 -3.4631 -4.31 -4.5369 6 5 5 5 6 17 7 8 3 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 567 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000808141200210002500004C00008B0020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]-2-oxiranyl]-4-hexenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-6-[(2<I>S</I>,3<I>S</I>)-3-[(1<I>E</I>,3<I>E</I>,5<I>Z</I>,7<I>E</I>,9<I>S</I>,11<I>Z</I>)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-oxidanyltetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BOFBVWROGCPAFH-LDOXQWQISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.21440943 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H30O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=CCC(C=CC=CC=CC=CC1C(O1)CC=CCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]1[C@@H](O1)C/C=C\CCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.21440943 26 3 3 0 6 6 0 0 1 -1