70602995 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 8 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 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 5 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 14 14 14 15 15 15 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 25 26 26 27 27 28 28 29 13 52 16 17 16 23 6 7 30 31 8 32 33 9 34 35 10 36 37 11 38 39 12 40 41 13 42 43 14 44 45 16 46 15 47 48 49 50 51 18 19 21 53 22 54 21 22 23 55 56 24 25 26 27 57 28 58 29 59 29 60 61 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 13 1 11 16 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 55 56 57 58 59 60 61 7.1962 7.1962 5.4641 6.3301 4.5981 3.732 4.5981 3.732 5.4641 2.866 5.4641 2.866 6.3301 2 2 6.3301 7.1962 8.0622 6.3301 7.1962 8.0622 6.3301 7.1962 8.0622 8.0622 8.9282 8.9282 9.7942 9.7942 4.8101 5.2087 3.52 3.1215 4.386 3.9875 3.9441 4.3426 5.6762 6.0747 2.654 2.2554 5.252 4.8535 3.0781 3.4766 6.8671 1.788 1.3894 1.38 2 2.62 7.1962 8.5991 5.7932 8.5991 5.7932 7.5252 8.9282 8.9282 10.3312 10.3312 -0.5 1.5 1.5 6 -3 -3.5 -2 -4.5 -1.5 -5 -0.5 -6 -0 -6.5 -7.5 1 2.5 3 3 4.5 4 4 5.5 6 7 5.5 7.5 6 7 -3.5826 -2.8923 -2.9174 -3.6077 -1.4174 -2.1077 -5.0826 -4.3923 -2.0826 -1.3923 -4.4174 -5.1077 0.0826 -0.6077 -6.5826 -5.8923 0.31 -5.9174 -6.6077 -7.5 -8.12 -7.5 -1.12 2.69 2.69 4.31 4.31 7.31 4.88 8.12 5.69 7.31 3 8 8 8 8 8 8 8 8 8 8 8 8 13 17 17 18 19 20 20 24 24 25 26 27 28 1 18 19 21 22 21 22 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 461 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363284351A827B20A4C0110BA98788CCE0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-benzoylphenyl) 2-hydroxydodecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxydodecanoic acid (4-benzoylphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-benzoylphenyl) 2-hydroxydodecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-benzoylphenyl) 2-hydroxydodecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(phenylcarbonyl)phenyl] 2-oxidanyldodecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxylauric acid (4-benzoylphenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H32O4/c1-2-3-4-5-6-7-8-12-15-23(26)25(28)29-22-18-16-21(17-19-22)24(27)20-13-10-9-11-14-20/h9-11,13-14,16-19,23,26H,2-8,12,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LWHJNJDYKRCDTI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCC(C(=O)OC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCC(C(=O)OC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.23005950 29 1 0 1 0 0 0 0 1 -1