57357277 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 8 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 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 24 24 24 5 6 7 32 23 54 23 6 7 25 8 26 9 27 10 28 29 11 30 12 31 13 33 14 34 15 35 36 16 37 38 17 39 20 40 18 41 19 42 43 21 44 45 22 46 23 47 48 24 49 50 51 52 53 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 25 3 1 6 1 5 8 26 3 1 7 2 5 9 27 3 1 9 7 30 11 13 33 3 1 10 8 31 12 14 34 3 1 15 13 39 17 18 41 3 1 16 14 40 20 22 46 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 12.5632 11.1972 2.5369 3.403 12.0632 13.0632 11.1972 13.9292 10.3312 14.7953 9.4651 15.6613 8.5991 16.5273 7.7331 17.3933 6.8671 6.001 5.135 18.2594 4.269 19.1254 3.403 19.9914 11.6248 13.5016 10.6603 14.3278 13.5307 10.3312 14.7953 10.6603 9.4651 15.6613 8.2006 8.9976 16.1288 16.9258 7.7331 17.3933 6.8671 6.3996 5.6025 4.7365 5.5335 18.2594 4.6675 3.8705 19.5239 18.7269 19.6814 20.5284 20.3014 2 -1.271 1.095 0.095 -1.405 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 0.095 -0.405 0.095 -0.405 -0.405 0.095 0.095 -0.405 -0.405 -0.8434 -0.8434 0.405 0.5699 0.5699 -1.025 -1.025 1.405 0.715 0.715 -0.8799 -0.8799 -0.8799 -0.8799 0.715 0.715 -1.025 0.5699 0.5699 -0.8799 -0.8799 -1.025 0.5699 0.5699 0.5699 0.5699 -0.9419 -0.715 0.1319 -0.215 3 3 3 1 1 1 1 5 6 7 9 10 15 16 1 8 2 11 12 17 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 462 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000801141200010002500005C0000B10038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-hydroxy-10-(3-octa-2,5-dienyloxiran-2-yl)deca-5,8-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-hydroxy-10-(3-octa-2,5-dienyl-2-oxiranyl)deca-5,8-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-hydroxy-10-(3-octa-2,5-dienyloxiran-2-yl)deca-5,8-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-hydroxy-10-(3-octa-2,5-dienyloxiran-2-yl)deca-5,8-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-octa-2,5-dienyloxiran-2-yl)-10-oxidanyl-deca-5,8-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-hydroxy-10-(3-octa-2,5-dienyloxiran-2-yl)deca-5,8-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H30O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h3-4,6-7,9,11-12,14,17-18,20-21H,2,5,8,10,13,15-16H2,1H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OBMDDWFJCHGNRL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.21440943 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H30O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC=CCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC=CCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.21440943 24 3 0 3 4 0 4 0 1 -1