70633719 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 26 27 28 29 30 31 32 8 8 8 8 8 6 6 6 6 6 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 17 6 7 9 15 15 18 32 18 10 11 9 19 20 12 13 14 21 22 12 23 13 24 25 26 16 27 17 18 28 29 30 31 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 14 8 27 16 28 18 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 26 27 28 29 30 31 32 4.5981 2.866 3.732 6.3301 4.5981 4.5981 3.732 4.5981 3.732 5.4641 3.732 5.4641 3.732 4.5981 2.866 5.4641 2 5.4641 3.52 3.1215 3.9441 4.3426 6.001 3.1951 6.001 3.1951 4.0611 6.001 1.69 1.4631 2.31 6.3301 -1.56 -3.56 -5.06 4.44 4.44 -0.56 -2.06 1.44 -3.06 -0.06 -0.06 0.94 0.94 2.44 -4.56 2.94 -5.06 3.94 -1.4774 -2.1677 -3.6426 -2.9523 -0.37 -0.37 1.25 1.25 2.75 2.63 -4.5231 -5.37 -5.5969 5.06 8 8 8 8 8 8 6 6 8 8 10 11 10 11 12 13 12 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 303 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80D262284311A823820A4C0110AB98780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[4-(2-acetoxyethoxy)phenyl]prop-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[4-(2-acetyloxyethoxy)phenyl]-2-propenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-[4-(2-acetyloxyethoxy)phenyl]prop-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[4-(2-acetyloxyethoxy)phenyl]prop-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[4-(2-acetyloxyethoxy)phenyl]prop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[4-(2-acetoxyethoxy)phenyl]acrylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14O5/c1-10(14)17-8-9-18-12-5-2-11(3-6-12)4-7-13(15)16/h2-7H,8-9H2,1H3,(H,15,16)/b7-4+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FGXQVTDVNNXHCK-QPJJXVBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OCCOC1=CC=C(C=C1)C=CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OCCOC1=CC=C(C=C1)/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.08412354 18 0 0 0 1 1 0 0 1 -1