60027735 1 2 3 4 5 6 7 8 9 10 11 12 8 8 6 6 6 6 1 1 1 1 1 1 7 3 8 3 12 3 1 1 2 3 3 3 4 4 5 5 5 6 12 6 4 5 7 6 8 9 10 11 1 1 2 2 1 1 1 1 1 1 1 3 5 7 4 8 6 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 2.5369 3.403 5.135 4.269 6.001 3.403 5.135 4.269 6.311 6.538 5.691 2 0.44 -1.06 -0.06 0.44 0.44 -0.06 -0.68 1.06 -0.0969 0.75 0.9769 0.13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 73.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 0000037180603000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D208000000000000000808000000400004000001000010000000000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tritio (E)-2,3-ditritiobut-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2,3-ditritio-2-butenoic acid tritio ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 tritio (<I>E</I>)-2,3-ditritiobut-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tritio (E)-2,3-ditritiobut-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tritio (E)-2,3-ditritiobut-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2,3-ditritiobut-2-enoic acid tritio ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+/i2T,3T/hT InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LDHQCZJRKDOVOX-ABBHILKRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 92.061452178 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 92.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [3H]/C(=C(/[3H])\C(=O)O[3H])/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 92.061452178 6 0 0 0 1 1 0 3 1 -1