125468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 15 7 4 5 7 6 8 9 10 11 12 13 14 1 1 2 2 1 1 1 1 1 1 1 1 1 1 3 5 7 4 6 8 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 5.4641 4.5981 3.732 2.866 3.732 2 4.5981 2.866 3.112 3.732 4.352 1.69 1.4631 2.31 6.001 -0.25 1.25 -0.25 0.25 -1.25 -0.25 0.25 0.87 -1.25 -1.87 -1.25 0.2869 -0.56 -0.7869 0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000C00808000020800000200880220D208000000000000000008010000400004000001000050000000000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methylbut-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methyl-2-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-2-methylbut-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methylbut-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methylbut-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methylbut-2-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UIERETOOQGIECD-ONEGZZNKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.052429494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H8O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C(\C)/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.052429494 7 0 0 0 1 1 0 0 1 -1