59033965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 8 8 8 9 9 10 10 4 7 5 20 7 9 11 12 6 8 7 13 14 15 16 10 17 18 19 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 5 2 8 6 7 13 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 4.5981 7.1962 5.4641 3.732 7.1962 6.3301 5.4641 8.0622 2.866 2 3.3335 4.1306 6.3301 8.3722 8.5991 7.7522 2.866 1.4631 2 7.7331 0.595 -0.905 -0.905 0.095 0.095 0.595 0.095 0.595 0.595 0.095 -0.3799 -0.3799 1.215 0.0581 0.905 1.1319 1.215 0.405 -0.525 -1.215 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 158 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 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000804A08002020800000600880020D208000000000020000808000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 allyl (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 prop-2-enyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl (<I>Z</I>)-3-hydroxybut-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl (Z)-3-hydroxybut-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 prop-2-enyl (Z)-3-oxidanylbut-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-hydroxybut-2-enoic acid allyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3,5,8H,1,4H2,2H3/b6-5- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WDESEWNFXQALDH-WAYWQWQTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 142.062994177 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H10O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 142.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)OCC=C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C(=C/C(=O)OCC=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 2021.05.07 142.062994177 10 0 0 0 1 1 0 0 1 -1