551206 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 6 8 6 9 12 5 6 13 14 7 15 16 17 8 18 19 20 21 10 22 23 11 24 25 12 26 27 28 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 2 4 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 27 28 8.0622 6.3301 2 7.1962 8.0622 7.1962 8.9282 8.9282 5.4641 4.5981 3.732 2.866 6.9841 6.5856 8.4607 7.6636 6.46 9.5388 9.1403 9.1403 9.5388 5.8626 5.0656 4.1996 4.9966 4.1306 3.3335 2.866 -0.69 -0.69 -0.19 0.81 1.31 -0.19 0.81 -0.19 -0.19 -0.69 -0.19 -0.69 1.3926 0.7023 1.785 1.785 0.235 0.7023 1.3926 -0.7726 -0.0823 0.2849 0.2849 -1.165 -1.165 0.2849 0.2849 -1.31 3 6 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 125 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703000000000000000000000000000000000000000240000000000000000000000001A00000000000800B080030008000004000800081080000000000000000000010000001000120000002200000400000400008220080000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-tetrahydropyran-2-yloxybutanal IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(2-oxanyloxy)butanal IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(oxan-2-yloxy)butanal IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(oxan-2-yloxy)butanal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-tetrahydropyran-2-yloxybutyraldehyde InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H16O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h6,9H,1-5,7-8H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UWMPHMYUITTYTD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 172.109944 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H16O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 172.22154 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCOC(C1)OCCCC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCOC(C1)OCCCC=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 35.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 172.109944 12 1 0 1 0 0 0 0 1 2