71426833 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 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 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 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 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 20 21 17 65 23 24 21 30 7 8 31 32 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 16 45 46 21 47 48 17 18 49 50 22 51 52 20 53 19 54 55 23 56 57 58 59 60 61 62 63 64 25 26 27 66 28 67 29 30 29 68 69 70 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 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 17 2 20 15 53 2 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 7.1962 8.9282 9.7942 5.4641 12.3923 4.5981 3.732 4.5981 3.732 5.4641 2.866 5.4641 2.866 6.3301 8.0622 2 8.0622 8.9282 8.9282 7.1962 6.3301 2 9.7942 10.6603 10.6603 11.5263 11.5263 12.3923 12.3923 11.5263 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 7.8501 7.4516 1.788 1.3894 8.0622 9.1403 9.5388 8.7162 8.3176 6.9841 6.5856 1.38 2 2.62 10.0063 10.4048 8.9282 10.1233 11.5263 12.9292 12.9292 10.9893 0 1 5.5 0 9 -4.5 -5 -3.5 -6 -3 -6.5 -2 -7.5 -1.5 2.5 -8 1.5 3 4 1 -0.5 -9 4.5 6 7 5.5 7.5 6 7 8.5 -5.0826 -4.3923 -4.4174 -5.1077 -2.9174 -3.6077 -6.5826 -5.8923 -3.5826 -2.8923 -5.9174 -6.6077 -1.4174 -2.1077 -8.0826 -7.3923 -2.0826 -1.3923 3.0826 2.3923 -7.4174 -8.1077 0.88 2.4174 3.1077 4.5826 3.8923 1.5826 0.8923 -9 -9.62 -9 3.9174 4.6077 0.38 7.31 4.88 5.69 7.31 8.81 5 8 8 8 8 8 8 17 24 24 25 26 27 28 2 25 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 426 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 20 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 [(2R)-6-(3-formylphenoxy)-2-hydroxy-hexyl] dodecanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 dodecanoic acid [(2R)-6-(3-formylphenoxy)-2-hydroxyhexyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>)-6-(3-formylphenoxy)-2-hydroxyhexyl] dodecanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-6-(3-formylphenoxy)-2-hydroxyhexyl] dodecanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-6-(3-methanoylphenoxy)-2-oxidanyl-hexyl] dodecanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 lauric acid [(2R)-6-(3-formylphenoxy)-2-hydroxy-hexyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H40O5/c1-2-3-4-5-6-7-8-9-10-17-25(28)30-21-23(27)15-11-12-18-29-24-16-13-14-22(19-24)20-26/h13-14,16,19-20,23,27H,2-12,15,17-18,21H2,1H3/t23-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ATLPUCQHVBVXJE-HSZRJFAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.28757437 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H40O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(=O)OCC(CCCCOC1=CC=CC(=C1)C=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(=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 2021.05.07 420.28757437 30 1 1 0 0 0 0 0 1 -1