22136911 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 8 8 8 8 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 3 -1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 13 13 22 22 6 7 8 13 9 25 26 10 27 28 14 29 30 11 15 31 12 16 32 17 33 34 18 35 36 19 37 38 39 40 41 42 43 44 20 45 46 21 47 48 22 49 50 23 51 52 24 53 54 55 56 57 58 59 60 1 2 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 9 6 11 15 31 3 1 10 7 12 16 32 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 7.6984 5.9927 7.606 6.106 7.106 7.972 6.24 7.606 8.8381 5.2552 9.7041 4.6124 6.9324 7.106 8.8381 4.9132 10.5701 3.6276 7.606 11.4362 2.9848 7.106 12.3022 2 8.3706 7.5735 5.9617 6.691 8.081 8.081 9.375 5.6537 10.1026 9.3056 4.4003 5.1493 6.6311 6.6311 8.2181 8.8381 9.4581 5.4958 4.7011 4.3306 10.1716 10.9687 3.8396 3.0907 8.081 8.081 11.8347 11.0376 2.7727 3.5217 11.9922 12.8391 12.6122 2.1076 1.3894 1.8924 2.9789 2.6781 -2.9789 -2.1128 1.3513 1.8513 0.8513 0.4852 1.3513 1.0249 1.8513 0.259 2.3361 -0.3808 0.3513 1.9646 1.3513 0.4325 -1.2468 1.8513 -0.3334 -2.1128 1.3513 -0.1599 2.3262 2.3262 0.2972 0.4258 0.0867 0.8838 1.0413 1.4999 2.3262 2.3262 -0.3237 -0.0511 0.0177 -0.7793 0.3513 -0.2687 0.3513 2.1767 2.5472 1.7526 0.8763 0.8763 1.0151 0.7425 -1.6453 -0.8483 2.3262 2.3262 -0.916 -0.6434 0.8143 1.0413 1.8882 0.4507 -0.0523 -0.7705 3 3 9 10 15 16 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000000000F0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8F08F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-bis(2-methylhexyl)hexanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-bis(2-methylhexyl)hexanedioate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-bis(2-methylhexyl)hexanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-bis(2-methylhexyl)hexanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-bis(2-methylhexyl)hexanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-bis(2-methylhexyl)adipate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H38O4/c1-5-7-10-16(3)14-20(19(23)24,13-9-12-18(21)22)15-17(4)11-8-6-2/h16-17H,5-15H2,1-4H3,(H,21,22)(H,23,24)/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XZGHLWWUGPOPSS-UHFFFAOYSA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.26135963 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H36O4-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C)CC(CCCC(=O)[O-])(CC(C)CCCC)C(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C)CC(CCCC(=O)[O-])(CC(C)CCCC)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.26135963 24 2 0 2 0 0 0 0 1 -1