84113 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 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 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 3 3 3 3 4 4 4 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 25 25 25 26 26 26 21 24 24 4 5 27 28 7 29 30 8 31 32 9 10 33 34 12 35 36 13 39 40 11 37 38 14 41 42 15 43 44 17 45 46 18 47 48 16 49 50 19 51 52 20 53 54 21 55 56 22 57 58 23 59 60 24 61 62 63 64 25 65 66 26 67 68 69 70 71 72 73 74 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 1 1 1 1 1 1 1 1 1 1 1 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 12.3923 11.5263 17.5885 16.7224 18.4545 7.1962 15.8564 19.3205 6.3301 8.0622 5.4641 14.9904 20.1865 8.9282 4.5981 9.7942 14.1244 21.0526 3.732 10.6603 13.2583 21.9186 2.866 11.5263 22.7846 2 17.987 17.1899 16.3239 17.121 18.056 18.853 7.5947 6.7976 16.2549 15.4579 5.9316 6.7287 19.719 18.922 7.6636 8.4607 5.8626 5.0656 14.5919 15.3889 19.788 20.5851 9.3267 8.5297 4.1996 4.9966 9.3957 10.1928 14.5229 13.7258 21.4511 20.654 4.1306 3.3335 11.0588 10.2617 12.8598 13.6569 21.5201 22.3171 2.4675 3.2646 23.0946 23.3215 22.4746 2.31 1.4631 1.69 0.75 -0.75 0.75 0.25 0.25 0.75 0.75 0.75 0.25 0.25 0.75 0.25 0.25 0.75 0.25 0.25 0.75 0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 0.2131 1.06 1.2869 1.2869 1.06 0.2131 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000000000800A0800202080000040008000090080000000000000000000100000000001200000002000004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 dodecyl dodecanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 dodecanoic acid dodecyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 dodecyl dodecanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 dodecyl dodecanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 lauric acid lauryl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C24H48O2/c1-3-5-7-9-11-13-15-17-19-21-23-26-24(25)22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 CYUUZGXOQDCCGH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 10.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 368.365431 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C24H48O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 368.63672 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCOC(=O)CCCCCCCCCCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCCCOC(=O)CCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 368.365431 26 0 0 0 0 0 0 0 1 1