58413436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 5 8 8 10 25 5 6 7 12 13 14 15 16 17 18 19 20 9 10 21 11 22 23 24 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 9 8 21 10 11 3 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 4.5981 5.4641 8.0622 2.866 3.732 2 2.866 5.4641 6.3301 7.1962 7.1962 2.866 3.3335 4.1306 1.69 1.4631 2.31 3.486 2.866 2.246 6.3301 6.5762 7.1962 7.8162 8.5991 0.25 -1.25 0.25 0.25 -0.25 -0.25 1.25 -0.25 0.25 -0.25 -1.25 -0.37 -0.7249 -0.7249 0.2869 -0.56 -0.7869 1.25 1.87 1.25 0.87 -1.25 -1.87 -1.25 -0.06 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 159 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000000000000000000000000000001A00000800000D04A08002020800000600880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 isobutyl (E)-3-hydroxybut-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-hydroxy-2-butenoic acid 2-methylpropyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropyl (<I>E</I>)-3-hydroxybut-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropyl (E)-3-hydroxybut-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropyl (E)-3-oxidanylbut-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-hydroxybut-2-enoic acid isobutyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h4,6,9H,5H2,1-3H3/b7-4+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MQHNEXMERHBZNM-QPJJXVBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 158.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 158.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)COC(=O)C=C(C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)COC(=O)/C=C(\C)/O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 158.094294304 11 0 0 0 1 1 0 0 1 -1