44633868 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 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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 16 17 17 17 18 19 19 19 20 20 20 22 22 22 9 47 12 50 21 56 21 6 7 23 24 8 25 26 9 27 28 10 29 30 12 31 11 32 33 13 34 35 14 36 15 37 38 18 39 21 40 41 17 18 42 43 19 44 45 46 20 48 49 22 51 52 53 54 55 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 7 12 31 3 1 12 2 9 14 36 3 1 14 12 39 18 46 16 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 52 53 54 55 56 11.1972 12.0632 2.5369 3.403 9.4651 8.5991 10.3312 7.7331 11.1972 6.8671 6.001 12.0632 5.135 12.9292 4.269 14.6613 15.5273 13.7953 16.3933 17.2594 3.403 18.1254 9.0666 9.8637 8.9976 8.2006 10.7297 9.9326 7.3346 8.1316 10.6603 7.2656 6.4685 5.6025 6.3996 12.6002 5.5335 4.7365 12.9292 3.8705 4.6675 14.2628 15.0598 15.9258 15.1288 13.7953 10.6603 15.9948 16.7919 12.6002 17.6579 16.8608 17.8154 18.6623 18.4354 2 -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 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.56 0.7249 0.7249 -0.7249 -0.7249 0.56 0.7249 0.7249 -0.87 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.87 -1.56 -0.7249 -0.7249 1.56 0.7249 0.7249 -0.7869 -0.56 0.2869 0.06 3 3 9 12 1 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 289 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500004C00009100388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-10,11-dihydroxyoctadec-12-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-10,11-dihydroxy-12-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-10,11-dihydroxyoctadec-12-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-10,11-dihydroxyoctadec-12-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-10,11-bis(oxidanyl)octadec-12-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-10,11-dihydroxyoctadec-12-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10,13,16-17,19-20H,2-9,11-12,14-15H2,1H3,(H,21,22)/b13-10+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HMZHVHDBBFPBLZ-JLHYYAGUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.24570956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H34O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CC(C(CCCCCCCCC(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C/C(C(CCCCCCCCC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.24570956 22 2 0 2 1 1 0 0 1 -1