58695828 1 2 3 4 5 6 7 8 9 10 11 12 8 8 6 6 6 6 1 1 1 1 1 1 8 2 9 2 10 2 1 1 2 3 3 3 4 4 4 5 5 6 12 6 4 5 7 8 9 10 6 11 1 1 2 1 2 1 1 1 1 1 1 3 4 7 5 11 6 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 2.5369 3.403 5.135 6.001 4.269 3.403 5.135 6.538 6.311 5.691 4.269 2 0.44 -1.06 -0.06 0.44 0.44 -0.06 -0.68 0.75 -0.0969 0.9769 1.06 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 (E)-4,4,4-trideuteriobut-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4,4,4-trideuterio-2-butenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-4,4,4-trideuteriobut-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4,4,4-trideuteriobut-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4,4,4-trideuteriobut-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-4,4,4-trideuteriobut-2-enoic acid 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+/i1D3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LDHQCZJRKDOVOX-SMQGVBCRSA-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 89.055609668 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 89.11 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 [2H]C([2H])([2H])/C=C/C(=O)O 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 89.055609668 6 0 0 0 1 1 0 3 1 -1