57507912 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 13 8 8 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 4 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 27 11 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 24 25 26 1 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 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 3.751 0.5369 1.403 4.8671 4.001 5.7331 3.135 6.5991 2.269 7.4651 1.403 4.4685 5.2656 4.3996 3.6025 6.1316 5.3346 2.7365 3.5335 6.2006 6.9976 2.6675 1.8705 7.7751 8.0021 7.1551 0 0 4 2.5 3.5 4 4 3.5 3.5 4 4 3.5 3.025 3.025 4.475 4.475 4.475 4.475 3.025 3.025 3.025 3.025 4.475 4.475 3.4631 4.31 4.5369 3.69 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 89.3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000010000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H16O2.Al/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WYKRIIFDPFEMSG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 171.0965682 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H16AlO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 171.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC(=O)O.[Al] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC(=O)O.[Al] 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 2021.05.07 171.0965682 11 0 0 0 0 0 0 0 2 -1