59904254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 104 8 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 4 3 15 4 5 7 6 8 9 10 11 12 13 14 6 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 5 7 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 5.135 2.5369 3.403 4.269 3.403 4.769 3.403 3.959 2.783 3.403 4.023 4.232 5.079 5.3059 2 0.9815 0.4815 -0.0185 0.4815 -1.0185 -0.3845 0.6015 1.0185 -1.0185 -1.6385 -1.0185 -0.6945 -0.9214 -0.0745 0.1715 3 3 2 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 23.5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020200000002000000000000000000000000000000000000000010000000000040000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-ol;rutherfordium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butanol;rutherfordium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-ol;rutherfordium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-ol;rutherfordium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-ol;rutherfordium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-ol;rutherfordium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H9O.Rf/c1-3-4(2)5;/h3-5H,1-2H3;/q-1; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XYTIBJMANRYRDL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.187 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H9ORf- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[CH-]C(C)O.[Rf] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[CH-]C(C)O.[Rf] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 20.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.187 6 1 0 1 0 0 0 0 2 -1