16898 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 65 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 1 1 2 3 3 3 3 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 20 21 21 21 22 22 22 23 65 23 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 52 53 20 54 55 21 56 57 22 58 59 23 60 61 62 63 64 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 1 1 1 1 1 1 1 1 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 57 58 59 60 61 62 63 64 65 2.5369 3.403 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 20.7235 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 4.7365 5.5335 20.256 19.4589 4.6675 3.8705 20.4135 21.2604 21.0335 2 0.75 -0.75 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2869 -0.06 0.7869 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 238 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 henicosanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heneicosanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 henicosanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 henicosanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 henicosanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heneicosanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CKDDRHZIAZRDBW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.318480578 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H42O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.318480578 23 0 0 0 0 0 0 0 1 -1