6438704 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 33 34 35 36 8 8 8 6 6 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 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 18 18 18 7 32 17 18 17 5 6 7 8 19 20 9 21 11 10 22 12 13 14 15 12 23 24 16 25 26 27 28 29 30 31 17 33 34 35 36 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 9 25 16 33 17 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 33 34 35 36 6.3301 8.0622 6.3301 5.4641 4.5981 5.4641 6.3301 3.732 6.3301 2.866 7.1962 7.1962 6.3301 2 2.866 7.1962 7.1962 8.0622 4.1996 4.9966 4.9272 3.732 7.7331 7.7331 5.7932 2.31 1.4631 1.69 2.246 2.866 3.486 6.8671 7.7331 8.6822 8.0622 7.4422 -3.345 2.655 2.655 -1.845 -2.345 -0.845 -2.345 -1.845 -0.345 -2.345 -1.845 -0.845 0.655 -1.845 -3.345 1.155 2.155 3.655 -2.82 -2.82 -0.535 -1.225 -2.155 -0.535 0.965 -1.3081 -1.535 -2.3819 -3.345 -3.965 -3.345 -3.655 0.845 3.655 4.275 3.655 8 8 8 8 8 8 4 4 6 7 9 11 6 7 9 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000200002020000888000608C808262282311280700024C01108B98780C0E00E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-propenoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (<I>E</I>)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]acrylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LZEOAWXRNGQEHO-RMKNXTFCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.125594432 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H18O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C=CC(=C1)C=CC(=O)OC)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)OC)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.125594432 18 0 0 0 1 1 0 0 1 -1