10419 1 2 3 4 5 6 7 8 9 10 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 5 6 7 4 8 9 10 4 1 1 1 1 1 1 1 1 3 1 5 255 1 2 3 4 5 6 7 8 9 10 2 4.5981 2.866 3.732 1.69 1.4631 2.31 4.9081 5.135 4.2881 -0.75 0.75 -0.25 0.25 -0.2131 -1.06 -1.2869 0.2131 1.06 1.2869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371806000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000004010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-yne IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyne IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-yne IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-yne IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-yne IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-yne InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6/c1-3-4-2/h1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XNMQEEKYCVKGBD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 54.0469501914 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 54.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC#CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC#CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 54.0469501914 4 0 0 0 0 0 0 0 1 -1