60140945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 1 2 2 3 3 3 3 4 4 5 6 6 6 7 7 8 8 9 4 5 9 4 5 10 11 6 12 7 13 14 15 8 16 9 17 18 6 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.9849 2.809 4.5691 4.777 3.618 5.7552 3.309 2.309 2 5.1887 4.6554 4.1706 5.8841 6.3616 5.6262 3.6734 1.9446 1.4103 -1.6082 0.0693 0.3481 -0.63 0.6571 -0.4221 1.6082 1.6082 0.6571 0.3697 0.9621 -0.7589 -1.0286 -0.2932 0.1843 2.1098 2.1098 0.4655 8 8 8 8 8 2 2 5 7 8 5 9 7 8 9 -1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.9 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 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 00000371C0602000000000000200000000000000000120000000000000000000000000018000001A00000000000804A090023204800004408800A85280000208002420000888010608C80C263284351A821920A4C01108A98788C8208000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propylfuran;yttrium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propylfuran;yttrium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propylfuran;yttrium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propylfuran;yttrium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propylfuran;yttrium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propylfuran;yttrium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H9O.Y/c1-2-4-7-5-3-6-8-7;/h2-3,5-6H,4H2,1H3;/q-1; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NSYYZMIYOYSEPP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 197.971178 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H9OY- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.05 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[CH-]CC1=CC=CO1.[Y] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[CH-]CC1=CC=CO1.[Y] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 13.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 197.971178 9 0 0 0 0 0 0 0 2 -1