7127 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 6 11 8 12 4 5 7 10 14 15 6 16 8 9 17 9 18 13 19 20 21 22 23 24 25 26 27 1 1 1 1 1 2 1 1 1 1 1 1 2 2 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 4.5981 2.866 5.4641 6.3301 5.4641 4.5981 4.5981 3.732 3.732 6.3301 5.4641 2 7.1962 6.9407 6.5422 6.001 4.5981 3.1951 5.7932 5.7741 6.001 5.1541 1.69 1.4631 2.31 7.1962 7.7331 2 1 -0.5 -1 0.5 1 -1 0.5 -0.5 -2 2.5 0.5 -2.5 -1.1077 -0.4174 0.81 -1.62 -0.81 -2.31 1.9631 2.81 3.0369 1.0369 0.19 -0.0369 -3.12 -2.19 8 8 8 8 8 8 3 3 5 6 7 8 5 7 6 8 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 156 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C048098023206800004008002204200000208002020000888000688880D262284311A80302224C0110AA80780C0B00E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-allyl-1,2-dimethoxy-benzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,2-dimethoxy-4-prop-2-enylbenzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,2-dimethoxy-4-prop-2-enylbenzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,2-dimethoxy-4-prop-2-enyl-benzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-allyl-1,2-dimethoxy-benzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZYEMGPIYFIJGTP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 178.09938 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H14O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 178.22766 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=C(C=C1)CC=C)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=C(C=C1)CC=C)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 18.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 178.09938 13 0 0 0 0 0 0 0 1 1