70464027 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 12 8 8 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 3 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 31 15 5 8 16 17 9 10 7 11 12 13 18 19 14 20 21 11 22 12 23 24 25 15 26 27 28 29 30 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 5.2181 3.2181 1.486 1.486 1.486 1.486 1.486 0.62 0.62 2.3521 0.62 2.3521 2.3521 0.62 2.3521 1.6981 2.0966 1.274 0.8754 0.4079 0.0094 0.0831 2.889 0.0831 2.889 2.5641 2.9626 0 0.62 1.24 3.2181 4.12 8.12 8.12 2.12 3.12 5.12 6.12 1.62 3.62 3.62 4.62 4.62 6.62 0.62 7.62 1.5374 2.2277 6.7026 6.0123 2.2026 1.5123 3.31 3.31 4.93 4.93 6.0374 6.7277 0.62 0 0.62 8.74 8 8 8 8 8 8 5 5 6 6 9 10 9 10 11 12 11 12 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 169 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000000020000000000000000000000000000000300000000000000000010000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E40000000000000008000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H16O2.Mg/c1-2-3-10-4-6-11(7-5-10)8-9-12(13)14;/h4-7H,2-3,8-9H2,1H3,(H,13,14); InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PPTXATHDAUSXGX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.1000714 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H16MgO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.56 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=C(C=C1)CCC(=O)O.[Mg] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=C(C=C1)CCC(=O)O.[Mg] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.1000714 15 0 0 0 0 0 0 0 2 -1