69624379 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 12 8 8 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 3 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 34 16 5 9 10 17 6 18 19 11 12 8 13 14 15 16 20 21 22 23 24 25 26 13 27 14 28 29 30 31 32 33 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 8 7 15 16 20 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 6.001 3.135 4.001 1.403 2.269 2.269 2.269 2.269 1.403 0.5369 1.403 3.135 1.403 3.135 1.403 3.135 1.403 2.481 2.8796 2.269 0.783 1.403 2.023 0.8469 0 0.2269 0.866 3.672 0.866 3.672 1.713 0.866 1.093 3.672 3.715 7.62 6.12 1.62 2.12 3.12 5.12 6.12 0.62 2.12 3.62 3.62 4.62 4.62 6.62 6.62 2.24 1.5374 2.2277 6.74 0.62 0 0.62 2.6569 2.43 1.5831 3.31 3.31 4.93 4.93 7.1569 6.93 6.0831 7.93 8 8 8 8 3 8 8 6 6 7 7 8 11 12 11 12 13 14 15 13 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 203 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000020000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O2.Mg/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AENZYXWIKHVNBZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.1157215 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18MgO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.59 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.[Mg] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.[Mg] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 230.1157215 16 1 0 1 0 0 0 0 2 -1