12309 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 2 3 6 7 4 8 9 10 11 12 5 13 1 1 1 1 1 1 1 1 1 1 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 5.135 4.269 6.001 3.403 2.5369 5.5335 4.7365 3.8705 4.6675 5.691 6.538 6.311 2 -0.155 -0.655 -0.655 -0.155 0.345 0.3199 0.3199 -1.13 -1.13 -1.1919 -0.965 -0.1181 0.655 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C06000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000004018000000080000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pent-1-yne IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-pentyne IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pent-1-yne IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pent-1-yne IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pent-1-yne IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pent-1-yne InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IBXNCJKFFQIKKY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.062600255 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 68.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC#C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC#C 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 68.062600255 5 0 0 0 0 0 0 0 1 -1