641294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 4 11 12 5 6 9 7 8 7 13 8 14 15 16 10 17 12 18 19 20 21 22 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 9 3 17 10 18 12 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 2.866 4.5981 2.866 2.866 3.732 2 3.732 2 2.866 3.732 2 3.732 4.269 1.4631 4.269 1.4631 2.3291 4.269 1.69 1.4631 2.31 3.1951 -2.75 3.25 0.25 -1.75 -0.25 -0.25 -1.25 -1.25 1.25 1.75 -3.25 2.75 0.06 0.06 -1.56 -1.56 1.56 1.44 -2.7131 -3.56 -3.7869 3.06 8 8 8 8 8 8 3 3 4 4 5 6 5 6 7 8 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 155 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04A098023206800004008802285280000208002020000888000608C80C262284311A80302024C01108A98780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-methoxyphenyl)prop-2-enal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-methoxyphenyl)-2-propenal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-(4-methoxyphenyl)prop-2-enal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-methoxyphenyl)prop-2-enal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-methoxyphenyl)prop-2-enal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(4-methoxyphenyl)acrolein InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AXCXHFKZHDEKTP-NSCUHMNNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 162.068079557 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H10O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 162.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=CC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)/C=C/C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 162.068079557 12 0 0 0 1 1 0 0 1 -1