58774008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 5 7 6 10 9 23 7 6 12 13 14 15 8 9 16 11 17 18 19 20 21 22 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 7 16 9 3 11 1 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 5.4641 2.866 8.0622 6.3301 4.5981 3.732 6.3301 7.1962 8.0622 2 8.9282 4.1996 4.9966 4.1306 3.3335 7.1962 2.31 1.4631 1.69 9.2382 9.4651 8.6182 8.5991 0.595 0.095 -0.905 -0.905 0.095 0.595 0.095 0.595 0.095 0.595 0.595 -0.3799 -0.3799 1.07 1.07 1.215 1.1319 0.905 0.0581 0.0581 0.905 1.1319 -1.215 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 151 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000804A08002020800000600880020D208000000000020000008000000400104000021000210000000000221000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxyethyl (Z)-3-hydroxybut-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-hydroxy-2-butenoic acid 2-methoxyethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxyethyl (<I>Z</I>)-3-hydroxybut-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxyethyl (Z)-3-hydroxybut-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxyethyl (Z)-3-oxidanylbut-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-hydroxybut-2-enoic acid 2-methoxyethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h5,8H,3-4H2,1-2H3/b6-5- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AUBMVKFZWQDUOM-WAYWQWQTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 160.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 160.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)OCCOC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C(=C/C(=O)OCCOC)/O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 160.07355886 11 0 0 0 1 1 0 0 1 -1