59933259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 89 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 3 16 4 5 7 6 8 9 10 11 12 13 14 15 6 1 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 16 5.4641 4.5981 3.732 2.866 3.732 2 3.732 3.2646 2.4675 3.112 3.732 4.352 1.69 1.4631 2.31 4.5981 -0.06 0.44 -0.06 0.44 -1.06 -0.06 0.56 0.9149 0.9149 -1.06 -1.68 -1.06 0.4769 -0.37 -0.5969 1.06 3 3 2 0 Compound Canonicalized 5 2012.05.21 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 1 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 actinium;butan-2-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;2-butanol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;butan-2-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;butan-2-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;butan-2-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;butan-2-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H10O.Ac/c1-3-4(2)5;/h4-5H,3H2,1-2H3; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NDTDENXDTUVTNO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.10092 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H10AcO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)O.[Ac] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)O.[Ac] 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 2021.05.07 301.10092 6 1 0 1 0 0 0 0 2 -1