69594373 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 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 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 3 13 13 4 7 16 6 17 6 8 9 18 19 20 21 10 22 11 23 12 24 12 25 26 14 15 27 28 29 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 3 1 4 7 16 3 1 4 3 17 6 5 18 3 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 4.5981 3.732 3.732 3.732 2.866 2.866 2.866 2 3.732 2 3.732 2.866 4.5981 5.4641 5.4641 3.732 4.269 2.3291 3.176 2.3291 2.556 1.4631 4.269 1.4631 4.269 2.866 6.001 6.001 4.9272 1.25 2.75 0.75 -0.25 -1.75 -0.75 1.25 -2.25 -2.25 -3.25 -3.25 -3.75 2.25 2.75 3.75 1.37 -0.56 -0.44 1.7869 1.56 0.7131 -1.94 -1.94 -3.56 -3.56 -4.37 2.44 4.06 4.06 3 1 8 8 8 8 8 8 3 4 5 5 8 9 10 11 7 6 8 9 10 11 12 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 237 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C14A09802320880000400880220D208000200002000000888000000C808242280311082300020800008A8870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-methyl-3-phenyl-allyl) prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-propenoic acid 4-phenylbut-3-en-2-yl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-phenylbut-3-en-2-yl prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-phenylbut-3-en-2-yl prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-phenylbut-3-en-2-yl prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acrylic acid (1-methyl-3-phenyl-allyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14O2/c1-3-13(14)15-11(2)9-10-12-7-5-4-6-8-12/h3-11H,1H2,2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YLNVKHZSJPDQAA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.099379685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C=CC1=CC=CC=C1)OC(=O)C=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C=CC1=CC=CC=C1)OC(=O)C=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.099379685 15 1 0 1 1 0 1 0 1 -1