21394711 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 8 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 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 22 22 23 23 24 24 25 25 25 26 26 27 27 28 29 29 29 30 31 31 31 16 57 14 19 22 21 25 21 30 8 9 14 32 10 33 34 11 35 36 12 37 38 13 39 40 15 41 42 16 43 44 18 17 45 46 19 47 20 48 49 50 51 52 53 54 21 55 56 23 24 26 58 27 59 29 60 61 28 30 28 62 63 64 65 66 31 67 68 69 1 1 2 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 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 9 14 32 3 1 16 1 13 19 47 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 62 63 64 65 66 67 68 69 11.5263 11.5263 13.2583 3.732 4.5981 14.1244 10.6603 9.7942 11.5263 8.9282 11.5263 8.0622 12.3923 10.6603 7.1962 12.3923 6.3301 9.7942 13.2583 5.4641 4.5981 14.1244 14.1244 14.9904 2.866 14.9904 15.8564 15.8564 2 14.9904 15.8564 11.1972 10.1928 9.3957 11.7383 12.1369 8.5297 9.3267 11.3142 10.9157 8.4607 7.6636 12.6044 13.0029 6.7976 7.5947 11.8554 6.7287 5.9316 9.4842 9.2573 10.1042 13.4704 13.8689 5.0656 5.8626 10.9893 13.5874 14.9904 3.2646 2.4675 16.3933 16.3933 1.69 1.4631 2.31 16.1664 16.3933 15.5464 0.25 -4.75 1.25 -3.25 -1.75 4.75 -3.25 -2.75 -2.75 -3.25 -1.75 -2.75 -1.25 -4.25 -3.25 -0.25 -2.75 -4.75 0.25 -3.25 -2.75 1.75 2.75 1.25 -2.75 3.25 1.75 2.75 -3.25 4.25 4.75 -3.56 -2.275 -2.275 -3.3326 -2.6423 -3.725 -3.725 -1.1674 -1.8577 -2.275 -2.275 -1.8326 -1.1423 -3.725 -3.725 -0.56 -2.275 -2.275 -4.2131 -5.06 -5.2869 -0.3326 0.3577 -3.725 -3.725 -0.06 3.06 0.63 -2.275 -2.275 1.44 3.06 -2.7131 -3.56 -3.7869 4.2131 5.06 5.2869 3 3 8 8 8 8 8 8 7 16 22 22 23 24 26 27 8 1 23 24 26 27 28 28 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371F0783800000000000000000000000000000000000000300000000000000000010000001A00000800000D14A09802320E800006008802A0D208000208002420000888010608C80D363284351A827920A4C0110BA9878AC8F08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 8-acetyl-13-(3-acetylphenoxy)-12-hydroxy-tridecanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 8-ethanoyl-13-(3-ethanoylphenoxy)-12-oxidanyl-tridecanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-acetyl-13-(3-acetylphenoxy)-12-hydroxy-tridecanoic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H38O6/c1-4-30-25(29)16-8-6-5-7-11-21(19(2)26)12-9-14-23(28)18-31-24-15-10-13-22(17-24)20(3)27/h10,13,15,17,21,23,28H,4-9,11-12,14,16,18H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QTNLRIPBGWIXSC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.26683893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H38O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CCCCCCC(CCCC(COC1=CC=CC(=C1)C(=O)C)O)C(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CCCCCCC(CCCC(COC1=CC=CC(=C1)C(=O)C)O)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 89.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.26683893 31 2 0 2 0 0 0 0 1 -1