60140902 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 39 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 -1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 3 4 6 7 5 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 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 5.0981 3.732 4.5981 2.866 5.4641 3.232 4.232 4.0981 2 6.3301 2.4675 3.2646 5.8626 5.0656 3.769 2.922 2.6951 3.6951 4.542 4.769 4.635 3.7881 3.5611 2.31 1.4631 1.69 6.0201 6.8671 6.6401 -0.616 -0.25 0.25 -0.75 0.75 0.616 -1.116 1.116 -0.25 0.25 -1.225 -1.225 1.225 1.225 0.926 1.153 0.306 -1.426 -1.653 -0.806 1.426 1.653 0.806 0.2869 0.06 -0.7869 -0.2869 -0.06 0.7869 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0700000000000000200000000000000000000000000000000000000000000000000001800000000000E008000000200000000000000000000000000000000000000000000000000020000000000000000000000010000000F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3,4-trimethylhexane;yttrium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3,4-trimethylhexane;yttrium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3,4-trimethylhexane;yttrium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3,4-trimethylhexane;yttrium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3,4-trimethylhexane;yttrium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,3,4-trimethylhexane;yttrium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H19.Y/c1-6-8(3)9(4,5)7-2;/h6-7H2,1-5H3;/q-1; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CNTNCRSEMXOPOE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.054514 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H19Y- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C-](C)C(C)(C)CC.[Y] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C-](C)C(C)(C)CC.[Y] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.054514 10 0 0 0 0 0 0 0 2 -1