21953885 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 1 1 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 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 4 9 4 10 6 13 5 17 6 7 8 11 18 12 19 14 20 21 15 22 23 12 24 25 16 26 27 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 31 32 33 34 35 36 6.3301 4.5981 3.732 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 4.5981 6.3301 5.4641 2.866 7.1962 3.732 2 5.4641 6.8671 4.0611 6.1181 5.7196 5.2087 4.8101 6.8671 5.4641 2.4675 3.2646 7.5062 7.7331 6.8862 4.042 3.1951 3.422 2.31 1.4631 1.69 1 1 -0.5 0.5 -0.5 -1 -1 -2 2 2 -2 -2.5 -1 2.5 2.5 -0.5 1.12 -0.69 -2.31 2.5826 1.8923 1.8923 2.5826 -2.31 -3.12 -1.475 -1.475 1.9631 2.81 3.0369 3.0369 2.81 1.9631 0.0369 -0.19 -1.0369 8 8 8 8 8 8 5 5 6 7 8 11 6 7 8 11 12 12 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 167 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04B09803320E800004008002204200000208002020000888000608881C272284311AA23820A5C0110CA80780C0200E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(diethoxymethyl)-2-ethoxy-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(diethoxymethyl)-2-ethoxybenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(diethoxymethyl)-2-ethoxybenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(diethoxymethyl)-2-ethoxybenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(diethoxymethyl)-2-ethoxy-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(diethoxymethyl)-2-ethoxy-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H20O3/c1-4-14-12-10-8-7-9-11(12)13(15-5-2)16-6-3/h7-10,13H,4-6H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HOXFTBYYZGZOQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.14124450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H20O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C(OCC)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C(OCC)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 27.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.14124450 16 0 0 0 0 0 0 0 1 -1