64805 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 8 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 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 13 14 14 8 14 10 14 13 5 6 15 16 11 13 17 7 9 8 18 10 12 19 12 20 21 22 23 24 25 26 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 5 4 11 13 17 3 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 8.1424 8.1424 2 4.5981 3.732 5.4641 6.3301 7.1962 5.4641 7.1962 3.732 6.3301 2.866 8.726 4.9966 4.1996 3.732 6.3301 4.9272 3.112 3.732 4.352 6.3301 2.866 9.1868 9.1868 0.4947 -1.1147 0.19 0.69 0.19 0.19 0.69 0.19 -0.81 -0.81 -0.81 -1.31 0.69 -0.31 1.165 1.165 0.81 1.31 -1.12 -0.81 -1.43 -0.81 -1.93 1.31 -0.7247 0.1047 3 8 8 8 8 8 8 5 6 6 7 8 9 10 11 7 9 8 10 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 205 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 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 00000371C0703000000000000000000000000000000120000000300000000000000048010000001A00000000000D04A09803320E800004008802285280000208002020000888010688881D263284311AA0302224C0110EA80788C8F08E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-2-methyl-propanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-2-methylpropanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-2-methylpropanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-2-methylpropanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-2-methyl-propanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1,3-benzodioxol-5-yl)-2-methyl-propionaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BOPPSUHPZARXTH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 192.078644241 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H12O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 192.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC2=C(C=C1)OCO2)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC2=C(C=C1)OCO2)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 192.078644241 14 1 0 1 0 0 0 0 1 -1