58721550 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 57 58 59 60 61 62 63 64 8 8 8 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 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 22 22 23 23 24 24 24 21 63 21 23 64 5 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 18 49 50 19 51 52 20 53 54 21 55 56 22 57 23 58 24 59 60 61 62 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 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 23 3 22 24 59 3 1 20 18 57 22 58 23 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 57 58 59 60 61 62 63 64 20.7235 19.8574 2.5369 12.0632 12.9292 11.1972 13.7953 10.3312 14.6613 9.4651 15.5273 8.5991 16.3933 7.7331 17.2594 6.8671 18.1254 6.001 18.9914 5.135 19.8574 4.269 3.403 3.403 11.6647 12.4617 13.3278 12.5307 11.5957 10.7987 13.3967 14.1938 9.9326 10.7297 15.0598 14.2628 9.8637 9.0666 15.1288 15.9258 8.2006 8.9976 16.7919 15.9948 8.1316 7.3346 16.8608 17.6579 6.4685 7.2656 18.5239 17.7269 6.3996 5.6025 18.5929 19.3899 5.135 4.269 3.403 2.783 3.403 4.023 21.2604 2 -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 0.25 0.25 -0.25 -1.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.87 0.87 0.37 -1.25 -1.87 -1.25 0.06 -0.06 3 23 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 300 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000800141200010000500004800008100388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-20-hydroxyhenicos-18-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-20-hydroxy-18-heneicosenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-20-hydroxyhenicos-18-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-20-hydroxyhenicos-18-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-20-oxidanylhenicos-18-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-20-hydroxyheneicos-18-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H40O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h16,18,20,22H,2-15,17,19H2,1H3,(H,23,24)/b18-16+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IYAYBLPBOHSGKE-FBMGVBCBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.29774513 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H40O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C=CCCCCCCCCCCCCCCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(/C=C/CCCCCCCCCCCCCCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.29774513 24 1 0 1 1 1 0 0 1 -1