62204 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 2 2 2 3 3 4 4 5 5 2 3 6 7 8 9 4 10 5 11 12 13 1 2 1 1 1 1 1 1 2 1 1 1 1 2 6 3 10 4 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 4.5981 5.4641 3.732 2.866 2 4.5981 5.1541 6.001 5.7741 3.732 2.866 1.4631 2 0.25 -0.25 -0.25 0.25 -0.25 0.87 -0.7869 -0.56 0.2869 -0.87 0.87 0.06 -0.87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 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 00000371C06000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000008000204200000000000000000808000000000800000001000000000000000080000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-penta-1,3-diene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-penta-1,3-diene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>E</I>)-penta-1,3-diene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-penta-1,3-diene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-penta-1,3-diene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E)-penta-1,3-diene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PMJHHCWVYXUKFD-SNAWJCMRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 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 CC=CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C/C=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 1 1 0 0 1 -1