5354339 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 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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 4 8 6 8 4 6 7 15 5 16 9 17 18 19 20 10 21 22 12 23 11 24 25 26 27 28 29 30 31 13 32 14 33 34 35 36 1 1 1 1 1 1 1 1 1 1 1 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 3 4 6 7 15 3 1 4 1 3 5 16 3 1 8 1 2 12 23 3 1 12 8 32 13 33 14 2 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 5.4641 4.5981 6.3301 6.3301 7.1962 5.4641 7.1962 4.5981 7.1962 7.1962 8.0622 3.732 2.866 2 7.0662 6.3301 7.8067 7.4082 5.8626 5.0656 7.4082 7.8067 4.5981 6.5856 6.9841 7.8162 7.1962 6.5762 7.7522 8.5991 8.3722 3.732 2.866 1.69 1.4631 2.31 -0.75 0.75 0.75 -0.25 -0.75 1.25 1.25 -0.25 -1.75 2.25 -2.25 -0.75 -0.25 -0.75 0.325 -1.1 -0.8577 -0.1674 1.725 1.725 0.6674 1.3577 -1.1 -1.6423 -2.3326 2.25 2.87 2.25 -2.7869 -2.56 -1.7131 -1.37 0.37 -0.2131 -1.06 -1.2869 3 3 3 3 4 8 15 16 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 177 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 00000371E0703000000000000000000000000000000000000000240000000000000000000000001A00000000000D14B0800302080000040080002042000000000000000008080000000010040200210022100005000004200180C0000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H22O2/c1-4-7-11-10(6-3)9-13-12(14-11)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZBUDOBDQRRGWFF-VMPITWQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.16198 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H22O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.30188 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC1C(COC(O1)C=CC)CC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC1C(COC(O1)/C=C/C)CC 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 2011.09.13 198.16198 14 3 0 3 1 1 0 0 1 1