71426836 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 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 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 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 28 18 19 13 59 20 22 19 28 7 8 29 30 9 31 32 10 33 34 11 35 36 15 37 38 16 39 40 13 14 41 42 18 43 17 44 45 19 46 47 21 48 49 20 50 51 52 53 54 55 56 57 58 23 24 25 60 26 61 27 28 27 62 63 64 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 13 2 12 18 43 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 6.3301 8.0622 8.9282 4.5981 11.5263 3.732 3.732 4.5981 2.866 4.5981 2.866 7.1962 7.1962 8.0622 5.4641 2 8.0622 6.3301 5.4641 8.9282 2 9.7942 9.7942 10.6603 10.6603 11.5263 11.5263 10.6603 3.52 3.1215 3.9441 4.3426 4.8101 5.2087 2.654 2.2554 4.386 3.9875 3.0781 3.4766 6.9841 6.5856 7.7331 8.2742 8.6728 5.6762 6.0747 1.788 1.3894 7.8501 7.4516 6.1181 5.7196 9.1403 9.5388 1.38 2 2.62 8.0622 9.2573 10.6603 12.0632 12.0632 10.1233 -0.75 0.25 4.75 -0.75 8.25 -4.25 -5.25 -3.75 -5.75 -2.75 -6.75 1.75 0.75 2.25 -2.25 -7.25 3.25 0.25 -1.25 3.75 -8.25 5.25 6.25 4.75 6.75 5.25 6.25 7.75 -3.6674 -4.3577 -5.8326 -5.1423 -4.3326 -3.6423 -5.1674 -5.8577 -2.1674 -2.8577 -7.3326 -6.6423 2.3326 1.6423 1.06 1.6674 2.3577 -2.8326 -2.1423 -6.6674 -7.3577 3.8326 3.1423 0.8326 0.1423 3.1674 3.8577 -8.25 -8.87 -8.25 -0.37 6.56 4.13 4.94 6.56 8.06 6 8 8 8 8 8 8 13 22 22 23 24 25 26 2 23 24 25 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 399 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371F0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E80000600880228D288000208002420000888010608C80D363284351A827920A4C0110BA9878AE8BC8E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-6-(3-formylphenoxy)-2-hydroxy-hexyl] decanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 decanoic acid [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</I>)-6-(3-formylphenoxy)-2-hydroxyhexyl] decanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] decanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-6-(3-methanoylphenoxy)-2-oxidanyl-hexyl] decanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 capric acid [(2S)-6-(3-formylphenoxy)-2-hydroxy-hexyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H36O5/c1-2-3-4-5-6-7-8-15-23(26)28-19-21(25)13-9-10-16-27-22-14-11-12-20(17-22)18-24/h11-12,14,17-18,21,25H,2-10,13,15-16,19H2,1H3/t21-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QOZHIIJLKWYRPD-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.25627424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H36O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCC(=O)OCC(CCCCOC1=CC=CC(=C1)C=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCC(=O)OC[C@H](CCCCOC1=CC=CC(=C1)C=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.25627424 28 1 1 0 0 0 0 0 1 -1