54303938 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 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 8 50 11 51 14 54 15 55 24 56 24 8 9 25 26 14 27 13 28 29 11 12 30 31 15 32 16 33 34 17 35 36 19 37 20 38 18 39 40 21 41 42 24 43 44 22 45 23 46 47 48 49 23 52 53 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 1 7 14 27 3 1 11 2 10 15 32 3 1 14 3 8 19 37 3 1 15 4 11 20 38 3 1 19 14 45 22 23 52 3 1 20 15 46 23 22 53 3 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 6.3301 12.3923 7.1962 11.5263 17.5885 16.7224 5.4641 6.3301 4.5981 13.2583 12.3923 14.1244 3.732 7.1962 11.5263 14.9904 2.866 15.8564 8.0622 10.6603 2 8.9282 9.7942 16.7224 5.8626 5.0656 6.8671 4.1996 4.9966 12.8598 13.6569 11.8554 14.5229 13.7258 4.1306 3.3335 6.6592 12.0632 14.5919 15.3889 2.4675 3.2646 16.2549 15.4579 8.0622 10.6603 2.31 1.4631 1.69 5.7932 12.9292 8.9282 9.7942 6.6592 10.9893 18.1254 -1.25 1.25 1.25 -1.25 0.25 -1.25 0.25 -0.25 -0.25 -0.25 0.25 0.25 0.25 0.25 -0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 0.25 -0.25 -0.25 0.7249 0.7249 -0.56 -0.7249 -0.7249 -0.7249 -0.7249 0.56 0.7249 0.7249 0.7249 0.7249 0.56 -0.56 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.87 0.87 0.7869 0.56 -0.2869 -1.56 1.56 0.87 -0.87 1.56 -1.56 -0.06 3 3 3 3 1 1 8 11 14 15 19 20 1 2 3 4 22 23 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000809141200010000500004C00009900388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7,12,13-tetrahydroxyoctadeca-8,10-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7,12,13-tetrahydroxyoctadeca-8,10-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7,12,13-tetrahydroxyoctadeca-8,10-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7,12,13-tetrahydroxyoctadeca-8,10-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7,12,13-tetrakis(oxidanyl)octadeca-8,10-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7,12,13-tetrahydroxyoctadeca-8,10-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O6/c1-2-3-4-9-14(19)15(20)10-5-6-11-16(21)17(22)12-7-8-13-18(23)24/h5-6,10-11,14-17,19-22H,2-4,7-9,12-13H2,1H3,(H,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SGDVJJJLDDDBAH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.21988874 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H32O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(C=CC=CC(C(CCCCC(=O)O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(C=CC=CC(C(CCCCC(=O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.21988874 24 4 0 4 2 0 2 0 1 -1