5084146 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 8 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 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 15 15 15 5 7 12 15 14 30 5 6 16 17 18 19 9 20 21 8 22 23 10 11 24 25 26 12 27 13 28 14 14 29 31 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 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 27 28 29 30 31 32 33 6.001 4.269 2.5369 6.8671 6.8671 7.7331 6.001 5.135 7.7331 5.135 4.269 4.269 3.403 3.403 5.135 6.2565 6.655 7.4776 7.0791 8.3437 7.9451 6.6116 6.2131 7.1131 7.7331 8.3531 5.672 4.269 2.866 2 5.445 5.672 4.825 -0.75 3.25 2.25 -2.25 -1.25 -2.75 0.25 0.75 -3.75 1.75 0.25 2.25 0.75 1.75 3.75 -2.1423 -2.8326 -1.3577 -0.6674 -2.8577 -2.1674 0.1423 0.8326 -3.75 -4.37 -3.75 2.06 -0.37 0.44 1.94 3.2131 4.06 4.2869 8 8 8 8 8 8 8 8 10 11 12 13 10 11 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 161 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008002204200000208002020000888000688880D262286311A82702324C0110BB807C0E03C0E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(butoxymethyl)-2-methoxy-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(butoxymethyl)-2-methoxyphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(butoxymethyl)-2-methoxyphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(butoxymethyl)-2-methoxyphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(butoxymethyl)-2-methoxy-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(butoxymethyl)-2-methoxy-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VLDFMKOUUQYFGF-UHFFFAOYSA-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 2021.10.14 210.125594432 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H18O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOCC1=CC(=C(C=C1)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOCC1=CC(=C(C=C1)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.125594432 15 0 0 0 0 0 0 0 1 -1