70585818 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 66 67 68 69 70 71 72 73 74 75 8 8 8 6 6 6 6 6 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 1 1 1 1 2 2 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 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 20 67 29 75 29 5 6 30 31 7 32 33 8 34 35 9 36 37 10 38 39 11 40 41 12 42 43 13 44 45 14 46 47 15 48 49 16 50 51 17 52 53 18 54 55 19 56 57 20 58 59 21 60 61 62 63 64 65 66 23 24 25 29 68 69 26 70 27 71 28 72 28 73 74 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 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 2 1 2 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 66 67 68 69 70 71 72 73 74 75 16.1254 9.0326 9.8987 8.3312 7.4651 9.1972 6.5991 10.0632 5.7331 10.9292 4.8671 11.7953 4.001 12.6613 3.135 13.5273 2.269 14.3933 1.403 15.2594 0.5369 8.1666 8.1666 9.0326 7.3006 9.0326 7.3006 8.1666 9.0326 7.9326 8.7297 7.8637 7.0666 9.5957 8.7987 6.2006 6.9976 9.6647 10.4617 6.1316 5.3346 11.3278 10.5307 4.4685 5.2656 11.3967 12.1938 4.3996 3.6025 13.0598 12.2628 2.7365 3.5335 13.1288 13.9258 2.6675 1.8705 14.7919 13.9948 1.0044 1.8015 14.8608 15.6579 0.8469 0 0.2269 16.6623 7.9546 7.556 9.5696 6.7637 9.5696 6.7637 8.1666 9.5696 0.9749 8.6319 7.1319 0.4749 0.9749 0.9749 0.4749 0.4749 0.9749 0.9749 0.4749 0.4749 0.9749 0.9749 0.4749 0.4749 0.9749 0.9749 0.4749 0.4749 0.9749 6.1319 7.1319 5.6319 5.6319 4.6319 4.6319 4.1319 7.6319 0 0 1.4499 1.4499 1.4499 1.4499 0 0 0 0 1.4499 1.4499 1.4499 1.4499 0 0 0 0 1.4499 1.4499 1.4499 1.4499 0 0 0 0 1.4499 1.4499 1.4499 1.4499 0 0 0 0 1.5119 1.285 0.438 0.6649 7.7145 7.0242 5.9419 5.9419 4.3219 4.3219 3.5119 8.9419 8 8 8 8 8 8 22 22 24 25 26 27 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 259 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C00A09802320880000200880220D2080002000020000008880100008808303280151080600024C00108880788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 octadecan-1-ol;2-phenylacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-octadecanol;2-phenylacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 octadecan-1-ol;2-phenylacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 octadecan-1-ol;2-phenylacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 octadecan-1-ol;2-phenylethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 octadecan-1-ol;2-phenylacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H38O.C8H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;9-8(10)6-7-4-2-1-3-5-7/h19H,2-18H2,1H3;1-5H,6H2,(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HKEGRXQZPCMVHN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.34469533 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H46O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCCCO.C1=CC=C(C=C1)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCCCO.C1=CC=C(C=C1)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.34469533 29 0 0 0 0 0 0 0 2 -1