10231 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 8 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 2 2 3 3 4 4 5 5 5 6 6 7 8 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 6 12 7 12 8 14 9 15 8 10 11 7 9 10 9 17 13 18 19 20 21 16 22 23 24 25 26 27 28 29 30 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 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 6.4103 6.4103 2.866 4.5981 3.732 5.4641 5.4641 3.732 4.5981 4.5981 2.866 6.9939 2.866 2 3.732 2 4.5981 2.654 2.2554 7.4548 7.4548 3.403 1.69 1.4631 2.31 4.042 3.1951 3.422 1.4631 2 0.8047 -0.8047 1 2 -0.5 0.5 -0.5 0.5 1 -1 -1 0 -2 0.5 2.5 -2.5 -1.62 -0.4174 -1.1077 -0.4147 0.4147 -2.31 1.0369 0.19 -0.0369 3.0369 2.81 1.9631 -2.19 -3.12 8 8 8 8 8 8 5 5 6 6 7 8 8 10 7 9 10 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 243 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000120000000300000000000000048010000001A00000000000C04809803320E800004008002204200000208002020000888000688881D272284311AA0302225C0150EA807C0E0BC0E21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-allyl-4,5-dimethoxy-1,3-benzodioxole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-allyl-4,5-dimethoxy-1,3-benzodioxole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LIKYNOPXHGPMIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.08920892 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C2=C(C=C1CC=C)OCO2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C2=C(C=C1CC=C)OCO2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.08920892 16 0 0 0 0 0 0 0 1 -1