60140950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 6 6 6 6 6 6 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 3 3 4 5 8 6 9 7 10 11 12 13 14 15 16 17 18 19 20 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 8 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 5.4641 3.732 4.5981 2.866 3.732 5.0981 2 4.269 4.2881 3.2646 2.4675 3.112 3.732 4.352 4.5611 5.4081 5.635 1.69 1.4631 2.31 0.9815 -0.0185 0.4815 0.4815 -1.0185 -0.3845 -0.0185 -0.3285 1.0185 0.9565 0.9565 -1.0185 -1.6385 -1.0185 -0.6945 -0.9214 -0.0745 0.5185 -0.3285 -0.5554 3 2 5 -1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 27.4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0600000000000000200000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000020000000000000000000000000000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpentane;yttrium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpentane;yttrium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpentane;yttrium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpentane;yttrium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpentane;yttrium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methylpentane;yttrium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H13.Y/c1-4-6(3)5-2;/h4,6H,5H2,1-3H3;/q-1; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TTXXCLKHZNOHSI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 174.007564 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H13Y- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 174.07 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)[CH-]C.[Y] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)[CH-]C.[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 2021.05.07 174.007564 7 1 0 1 0 0 0 0 2 -1