69865588 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 13 13 14 14 12 26 12 4 6 7 11 15 16 8 9 10 8 17 9 18 19 20 12 13 14 21 22 23 24 25 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 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 24 25 26 3.732 4.5981 2.866 2.866 2.866 3.732 2 3.732 2 2.866 2 3.732 2 2 3.0781 3.4766 4.269 1.4631 4.269 1.4631 1.4631 2 1.4631 1.4631 2.5369 4.269 3.345 1.845 -1.155 -2.155 0.845 -0.655 -0.655 0.345 0.345 1.845 -2.655 2.345 2.345 -3.655 -2.7376 -2.0473 -0.965 -0.965 0.655 0.655 -2.345 2.965 2.035 -3.965 -3.965 3.655 8 8 8 8 8 8 3 3 5 5 6 7 6 7 8 9 8 9 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 235 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 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 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800300880000200880220D208000200002000000888010000C808243280151080600024C00108988788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-allylphenyl)prop-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-prop-2-enylphenyl)-2-propenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-prop-2-enylphenyl)prop-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-prop-2-enylphenyl)prop-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-prop-2-enylphenyl)prop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-allylphenyl)acrylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12O2/c1-3-4-10-5-7-11(8-6-10)9(2)12(13)14/h3,5-8H,1-2,4H2,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FSMNGUDSKVEZHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 188.083729621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 188.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=CC=C(C=C1)C(=C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=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 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 188.083729621 14 0 0 0 0 0 0 0 1 -1