75330 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 8 8 8 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 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 15 15 15 16 16 17 17 18 18 19 19 20 20 21 14 16 22 52 22 5 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 43 44 45 46 47 17 18 19 48 20 49 21 50 21 51 22 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 2 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 7.1962 8.0622 6.3301 4.5981 3.732 4.5981 3.732 5.4641 2.866 5.4641 2.866 6.3301 2 6.3301 2 7.1962 6.3301 8.0622 6.3301 8.0622 7.1962 7.1962 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 6.5422 6.9407 1.788 1.3894 6.1181 5.7196 1.38 2 2.62 5.7932 8.5991 5.7932 8.5991 8.0622 1.94 6.44 6.44 -2.56 -3.06 -1.56 -4.06 -1.06 -4.56 -0.06 -5.56 0.44 -6.06 1.44 -7.06 2.94 3.44 3.44 4.44 4.44 4.94 5.94 -3.1426 -2.4523 -2.4774 -3.1677 -0.9774 -1.6677 -4.6426 -3.9523 -1.6426 -0.9523 -3.9774 -4.6677 0.5226 -0.1677 -6.1426 -5.4523 -0.1426 0.5477 -5.4774 -6.1677 2.0226 1.3323 -7.06 -7.68 -7.06 3.13 3.13 4.75 4.75 7.06 8 8 8 8 8 8 16 16 17 18 19 20 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000208002420000888010608C80C263284351A827920A4C01108B98788ECACCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecoxybenzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecoxybenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecoxybenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecoxybenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-dodecoxybenzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-lauryloxybenzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ALQLYJHDBAKLBB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.21949481 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H30O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.21949481 22 0 0 0 0 0 0 0 1 -1