5590 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 8 8 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 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 17 18 18 16 17 18 44 5 6 7 8 5 9 10 11 19 20 12 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 36 15 37 16 38 16 39 18 40 41 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 3.732 2 3.732 4.5981 3.732 3.732 4.732 2.732 5.4641 4.0981 5.0981 2.866 4.5981 2.866 4.5981 3.732 2.866 2.866 3.52 3.1215 4.732 5.352 4.732 2.732 2.112 2.732 5.7741 6.001 5.1541 4.635 3.7881 3.5611 4.5611 5.4081 5.635 2.3291 5.135 2.3291 5.135 2.654 2.2554 3.0781 3.4766 2 -1.873 -3.873 2.127 3.627 3.127 1.127 2.127 2.127 4.127 4.493 2.761 0.627 0.627 -0.373 -0.373 -0.873 -2.373 -3.373 3.7096 3.0193 1.507 2.127 2.747 2.747 2.127 1.507 3.59 4.437 4.6639 4.803 5.03 4.183 2.451 2.224 3.071 0.937 0.937 -0.683 -0.683 -1.7904 -2.4807 -3.9556 -3.2654 -4.493 8 8 8 8 8 8 6 6 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 232 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000E04A098023206800006008002204200000208002020000888000608880D362284311A823820A4C0110BA80780C0F00FA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JYCQQPHGFMYQCF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.193280068 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H26O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.193280068 18 0 0 0 0 0 0 0 1 -1