12310 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 4 4 4 4 2 3 6 7 8 9 10 5 5 11 12 13 1 1 1 1 1 1 1 3 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 4.5981 5.4641 3.732 2 2.866 4.9966 4.1996 5.1541 6.001 5.7741 1.69 1.4631 2.31 0.75 0.25 0.25 -0.75 -0.25 1.225 1.225 -0.2869 -0.06 0.7869 -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 58.6 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 00000371C06000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000004010000000080000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pent-2-yne IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-pentyne IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pent-2-yne IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pent-2-yne IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pent-2-yne IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pent-2-yne InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NKTDTMONXHODTI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 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 CCC#CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC#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 68.062600255 5 0 0 0 0 0 0 0 1 -1